2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H28N2O5 — CID 1361693

IUPAC2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C31H28N2O5/c1-20-28(31(35)38-16-15-21-9-4-2-5-10-21)29(23-13-8-14-25(17-23)33(36)37)30-26(32-20)18-24(19-27(30)34)22-11-6-3-7-12-22/h2-14,17,24,29,32H,15-16,18-19H2,1H3/t24-,29-/m1/s1
InChIKeyLNVGPQZWGATCEC-FUFSCUOVSA-N
MW508.57 g/mol
LogP5.74
Rot. Bonds7

About 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1361693) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1361693
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C31H28N2O5/c1-20-28(31(35)38-16-15-21-9-4-2-5-10-21)29(23-13-8-14-25(17-23)33(36)37)30-26(32-20)18-24(19-27(30)34)22-11-6-3-7-12-22/h2-14,17,24,29,32H,15-16,18-19H2,1H3/t24-,29-/m1/s1
InChIKeyLNVGPQZWGATCEC-FUFSCUOVSA-N
XLogP5.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
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-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864097
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120650
benzyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864981
benzyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361747
cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863191
2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864985
2-phenylethyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007577
2-phenylethyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007572
2-ethoxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122083
methyl 7-(4-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864304
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
2-phenylethyl (4S,7R)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122942

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1361693) is 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1.
What is the InChIKey of 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is LNVGPQZWGATCEC-FUFSCUOVSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-20-28(31(35)38-16-15-21-9-4-2-5-10-21)29(23-13-8-14-25(17-23)33(36)37)30-26(32-20)18-24(19-27(30)34)22-11-6-3-7-12-22/h2-14,17,24,29,32H,15-16,18-19H2,1H3/t24-,29-/m1/s1.
What are the key properties of 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4S,7R)-2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1361693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).