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

C24H22N2O5 — CID 1359670

IUPACmethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N2O5/c1-14-21(24(28)31-2)22(16-8-10-18(11-9-16)26(29)30)23-19(25-14)12-17(13-20(23)27)15-6-4-3-5-7-15/h3-11,17,22,25H,12-13H2,1-2H3/t17-,22-/m1/s1
InChIKeyZFTRXPQENLFWAQ-VGOFRKELSA-N
MW418.45 g/mol
LogP4.13
Rot. Bonds4

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

methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1359670) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1359670
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N2O5/c1-14-21(24(28)31-2)22(16-8-10-18(11-9-16)26(29)30)23-19(25-14)12-17(13-20(23)27)15-6-4-3-5-7-15/h3-11,17,22,25H,12-13H2,1-2H3/t17-,22-/m1/s1
InChIKeyZFTRXPQENLFWAQ-VGOFRKELSA-N
XLogP4.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.13
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

methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 997917
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118850
methyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118848
methyl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117605
2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864097
methyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5131549
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
methyl 7-(4-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864304
methyl 2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847626
methyl (4R,7R)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098458
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
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112936

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1359670) is methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZFTRXPQENLFWAQ-VGOFRKELSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14-21(24(28)31-2)22(16-8-10-18(11-9-16)26(29)30)23-19(25-14)12-17(13-20(23)27)15-6-4-3-5-7-15/h3-11,17,22,25H,12-13H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1359670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).