butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H39NO7 — CID 98178167

About butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98178167) has the molecular formula C32H39NO7 and a molecular weight of 549.66 g/mol. Its IUPAC name is butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98178167
• Molecular Formula: C32H39NO7
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.27
• IUPAC Name: butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OCC)c(OC)c1
• InChI: InChI=1S/C32H39NO7/c1-7-9-14-40-32(35)29-19(3)33-23-15-22(20-10-12-25(36-4)27(17-20)37-5)16-24(34)31(23)30(29)21-11-13-26(39-8-2)28(18-21)38-6/h10-13,17-18,22,30,33H,7-9,14-16H2,1-6H3/t22-,30+/m0/s1
• InChIKey: SKEYCVBZIHKINN-SMSORMJASA-N
• XLogP: 5.82
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98178167) is butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OCC)c(OC)c1.

What is the InChIKey of butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is SKEYCVBZIHKINN-SMSORMJASA-N. The full InChI is InChI=1S/C32H39NO7/c1-7-9-14-40-32(35)29-19(3)33-23-15-22(20-10-12-25(36-4)27(17-20)37-5)16-24(34)31(23)30(29)21-11-13-26(39-8-2)28(18-21)38-6/h10-13,17-18,22,30,33H,7-9,14-16H2,1-6H3/t22-,30+/m0/s1.

What are the key properties of butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 549.66 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98178167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).