2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C32H40N2O4 — CID 7084398

About 2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7084398) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 7084398
• Molecular Formula: C32H40N2O4
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.30
• IUPAC Name: 2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: CCN(CC)c1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3C[C@H](c4ccc(OC)cc4)CC(=O)C32)cc1
• InChI: InChI=1S/C32H40N2O4/c1-7-34(8-2)25-13-9-23(10-14-25)30-29(32(36)38-19-20(3)4)21(5)33-27-17-24(18-28(35)31(27)30)22-11-15-26(37-6)16-12-22/h9-16,20,24,30-31H,7-8,17-19H2,1-6H3/t24-,30-,31?/m0/s1
• InChIKey: JPBRFZPXULGFKO-NUQYGFQOSA-N
• XLogP: 6.32
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7084398) is 2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCN(CC)c1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3C[C@H](c4ccc(OC)cc4)CC(=O)C32)cc1.

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

The InChIKey is JPBRFZPXULGFKO-NUQYGFQOSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-7-34(8-2)25-13-9-23(10-14-25)30-29(32(36)38-19-20(3)4)21(5)33-27-17-24(18-28(35)31(27)30)22-11-15-26(37-6)16-12-22/h9-16,20,24,30-31H,7-8,17-19H2,1-6H3/t24-,30-,31?/m0/s1.

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

2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7084398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).