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

C35H37NO5 — CID 98052886

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

butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98052886) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98052886
• Molecular Formula: C35H37NO5
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.27
• IUPAC Name: butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C35H37NO5/c1-4-5-19-40-35(38)32-23(2)36-29-20-26(25-15-17-27(39-3)18-16-25)21-30(37)34(29)33(32)28-13-9-10-14-31(28)41-22-24-11-7-6-8-12-24/h6-18,26,33,36H,4-5,19-22H2,1-3H3/t26-,33+/m0/s1
• InChIKey: LVIKTNZIOJIHFG-OOOSNSGVSA-N
• XLogP: 6.98
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98052886) is butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1.

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

The InChIKey is LVIKTNZIOJIHFG-OOOSNSGVSA-N. The full InChI is InChI=1S/C35H37NO5/c1-4-5-19-40-35(38)32-23(2)36-29-20-26(25-15-17-27(39-3)18-16-25)21-30(37)34(29)33(32)28-13-9-10-14-31(28)41-22-24-11-7-6-8-12-24/h6-18,26,33,36H,4-5,19-22H2,1-3H3/t26-,33+/m0/s1.

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

butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 551.68 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98052886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).