Showing NP-Card for 8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate (NP0331935)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2023-10-08 12:01:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 09:25:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0331935 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)Mrv2104 10082312012D 28 30 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 -1.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4504 -2.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3735 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 14 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 28 1 0 0 0 0 M END 3D MOL for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)3D SDF for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)Mrv2104 10082312012D 28 30 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 -1.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4504 -2.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3735 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 14 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 28 1 0 0 0 0 M END > <DATABASE_ID> NP0331935 > <DATABASE_NAME> NP-MRD > <SMILES> O=C(OCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1)C1CCC(=O)O1 > <INCHI_IDENTIFIER> InChI=1/C22H27NO5/c24-19-15-16(23-18-11-7-6-10-17(18)19)9-5-3-1-2-4-8-14-27-22(26)20-12-13-21(25)28-20/h6-7,10-11,15,20H,1-5,8-9,12-14H2,(H,23,24) > <INCHI_KEY> OITKMOJNCGVNSA-UHFFFAOYNA-N > <FORMULA> C22H27NO5 > <MOLECULAR_WEIGHT> 385.46 > <EXACT_MASS> 385.188922973 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 42.85187871413231 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 8-(4-oxo-1,4-dihydroquinolin-2-yl)octyl 5-oxooxolane-2-carboxylate > <JCHEM_LOGP> 4.409220457 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.387830038920676 > <JCHEM_PKA_STRONGEST_BASIC> 1.5353274400214278 > <JCHEM_POLAR_SURFACE_AREA> 81.7 > <JCHEM_REFRACTIVITY> 107.5423 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 8-(4-oxo-1H-quinolin-2-yl)octyl 5-oxooxolane-2-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)PDB for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)HEADER PROTEIN 08-OCT-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-OCT-23 0 HETATM 1 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 13.498 -3.088 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 15.004 -2.768 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.774 -4.102 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 14.744 -5.246 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 15.630 -1.361 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 -1.334 -6.930 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 28 CONECT 3 2 4 CONECT 4 3 5 22 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 21 CONECT 15 14 16 19 CONECT 16 15 17 CONECT 17 16 18 20 CONECT 18 17 19 CONECT 19 18 15 CONECT 20 17 CONECT 21 14 CONECT 22 4 23 CONECT 23 22 24 28 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 23 2 MASTER 0 0 0 0 0 0 0 0 28 0 60 0 END 3D PDB for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)SMILES for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)O=C(OCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1)C1CCC(=O)O1 INCHI for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)InChI=1/C22H27NO5/c24-19-15-16(23-18-11-7-6-10-17(18)19)9-5-3-1-2-4-8-14-27-22(26)20-12-13-21(25)28-20/h6-7,10-11,15,20H,1-5,8-9,12-14H2,(H,23,24) Structure for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate)3D Structure for NP0331935 (8-(4-Oxo-1H-quinol-2-yl)octyl 5-oxo-3,4-dihydro-2H-furan-2-carboxylate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H27NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 385.4600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 385.18892 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 8-(4-oxo-1,4-dihydroquinolin-2-yl)octyl 5-oxooxolane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 8-(4-oxo-1H-quinolin-2-yl)octyl 5-oxooxolane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | O=C(OCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1)C1CCC(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C22H27NO5/c24-19-15-16(23-18-11-7-6-10-17(18)19)9-5-3-1-2-4-8-14-27-22(26)20-12-13-21(25)28-20/h6-7,10-11,15,20H,1-5,8-9,12-14H2,(H,23,24) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OITKMOJNCGVNSA-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |