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

C32H32N2O3 — CID 6982158

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

benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6982158) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6982158
• Molecular Formula: C32H32N2O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.24
• IUPAC Name: benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H32N2O3/c1-21-29(32(36)37-20-22-10-6-4-7-11-22)30(24-14-16-26(17-15-24)34(2)3)31-27(33-21)18-25(19-28(31)35)23-12-8-5-9-13-23/h4-17,25,29-30H,18-20H2,1-3H3/t25-,29?,30+/m0/s1
• InChIKey: BEGJYLQKVVSCNR-NIJCYXJWSA-N
• XLogP: 6.07
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6982158) is benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-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(C)C)cc2)C1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is BEGJYLQKVVSCNR-NIJCYXJWSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-21-29(32(36)37-20-22-10-6-4-7-11-22)30(24-14-16-26(17-15-24)34(2)3)31-27(33-21)18-25(19-28(31)35)23-12-8-5-9-13-23/h4-17,25,29-30H,18-20H2,1-3H3/t25-,29?,30+/m0/s1.

What are the key properties of benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6982158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).