benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C30H26N2O5 — CID 6969430

IUPACbenzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C30H26N2O5/c1-19-27(30(34)37-18-20-8-4-2-5-9-20)28(22-12-14-24(15-13-22)32(35)36)29-25(31-19)16-23(17-26(29)33)21-10-6-3-7-11-21/h2-15,23,27-28H,16-18H2,1H3/t23-,27?,28-/m0/s1
InChIKeyADURSTOQPRTTKR-NWRKHDGFSA-N
MW494.55 g/mol
LogP5.91
Rot. Bonds6

About benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6969430) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6969430
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Namebenzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C30H26N2O5/c1-19-27(30(34)37-18-20-8-4-2-5-9-20)28(22-12-14-24(15-13-22)32(35)36)29-25(31-19)16-23(17-26(29)33)21-10-6-3-7-11-21/h2-15,23,27-28H,16-18H2,1H3/t23-,27?,28-/m0/s1
InChIKeyADURSTOQPRTTKR-NWRKHDGFSA-N
XLogP5.91
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088736
benzyl (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967245
benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6982158
benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968674
2-methoxyethyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089954
benzyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969188
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
prop-2-enyl (4S,7R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7103535
2-phenoxyethyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090172
methyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089859
methyl (4S,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960024
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6969430) is benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ADURSTOQPRTTKR-NWRKHDGFSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-19-27(30(34)37-18-20-8-4-2-5-9-20)28(22-12-14-24(15-13-22)32(35)36)29-25(31-19)16-23(17-26(29)33)21-10-6-3-7-11-21/h2-15,23,27-28H,16-18H2,1H3/t23-,27?,28-/m0/s1.
What are the key properties of benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,7S)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6969430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).