(4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C26H27N3O4 — CID 1146351

About (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1146351) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
• PubChem CID: 1146351
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C26H27N3O4/c1-15-8-5-6-11-19(15)28-25(31)22-16(2)27-20-13-26(3,4)14-21(30)24(20)23(22)17-9-7-10-18(12-17)29(32)33/h5-12,23,27H,13-14H2,1-4H3,(H,28,31)/t23-/m1/s1
• InChIKey: NRGKGSOUFUEMBN-HSZRJFAPSA-N
• XLogP: 5.15
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?

The IUPAC name of (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 1146351) is (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

What is the SMILES notation for (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?

The canonical SMILES for (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?

The InChIKey is NRGKGSOUFUEMBN-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-15-8-5-6-11-19(15)28-25(31)22-16(2)27-20-13-26(3,4)14-21(30)24(20)23(22)17-9-7-10-18(12-17)29(32)33/h5-12,23,27H,13-14H2,1-4H3,(H,28,31)/t23-/m1/s1.

What are the key properties of (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?

(4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1146351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).