6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C23H25ClN2O7 — CID 29048890

IUPAC6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25ClN2O7/c1-5-8-33-23(29)18-12(3)25-15-9-11(2)17(22(28)32-4)21(27)20(15)19(18)13-6-7-14(24)16(10-13)26(30)31/h6-7,10-11,17,19,25H,5,8-9H2,1-4H3/t11-,17-,19+/m0/s1
InChIKeyQELDAYDXUHGIPF-WOVYWWTOSA-N
MW476.91 g/mol
LogP3.81
Rot. Bonds6

About 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 29048890) has the molecular formula C23H25ClN2O7 and a molecular weight of 476.91 g/mol. Its IUPAC name is 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID29048890
Molecular FormulaC23H25ClN2O7
Molecular Weight476.91 g/mol
Exact Mass476.14
IUPAC Name6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25ClN2O7/c1-5-8-33-23(29)18-12(3)25-15-9-11(2)17(22(28)32-4)21(27)20(15)19(18)13-6-7-14(24)16(10-13)26(30)31/h6-7,10-11,17,19,25H,5,8-9H2,1-4H3/t11-,17-,19+/m0/s1
InChIKeyQELDAYDXUHGIPF-WOVYWWTOSA-N
XLogP3.81
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048956
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98327016
6-O-methyl 3-O-propyl (4R,6R,7S)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049171
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048985
6-O-methyl 3-O-propyl 4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322585
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666424
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51683181
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51683182
6-O-methyl 3-O-propyl (4S,6S,7R)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667532
6-O-methyl 3-O-propyl (4S,6S,7S)-4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049382
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28718843
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666284

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 29048890) is 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is QELDAYDXUHGIPF-WOVYWWTOSA-N. The full InChI is InChI=1S/C23H25ClN2O7/c1-5-8-33-23(29)18-12(3)25-15-9-11(2)17(22(28)32-4)21(27)20(15)19(18)13-6-7-14(24)16(10-13)26(30)31/h6-7,10-11,17,19,25H,5,8-9H2,1-4H3/t11-,17-,19+/m0/s1.
What are the key properties of 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 476.91 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 29048890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).