methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C28H31ClN2O3 — CID 3652177

About methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3652177) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3652177
• Molecular Formula: C28H31ClN2O3
• Molecular Weight: 479.02 g/mol
• Exact Mass: 478.20
• IUPAC Name: methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCN(CC)c1ccc(C2C(C(=O)OC)=C(C)NC3=CC(c4ccccc4Cl)CC(=O)C32)cc1
• InChI: InChI=1S/C28H31ClN2O3/c1-5-31(6-2)20-13-11-18(12-14-20)26-25(28(33)34-4)17(3)30-23-15-19(16-24(32)27(23)26)21-9-7-8-10-22(21)29/h7-15,19,26-27,30H,5-6,16H2,1-4H3
• InChIKey: BJNBRWPGJMXOKA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.02
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
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 methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 3652177) is methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CCN(CC)c1ccc(C2C(C(=O)OC)=C(C)NC3=CC(c4ccccc4Cl)CC(=O)C32)cc1.

What is the InChIKey of methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is BJNBRWPGJMXOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-5-31(6-2)20-13-11-18(12-14-20)26-25(28(33)34-4)17(3)30-23-15-19(16-24(32)27(23)26)21-9-7-8-10-22(21)29/h7-15,19,26-27,30H,5-6,16H2,1-4H3.

What are the key properties of methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?

methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 479.02 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3652177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).