benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C32H31NO5 — CID 6982144

About benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6982144) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6982144
• Molecular Formula: C32H31NO5
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.22
• IUPAC Name: benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C32H31NO5/c1-20-29(32(35)38-19-21-10-6-4-7-11-21)30(25-15-14-24(36-2)18-28(25)37-3)31-26(33-20)16-23(17-27(31)34)22-12-8-5-9-13-22/h4-15,18,23,29-30H,16-17,19H2,1-3H3/t23-,29?,30+/m0/s1
• InChIKey: NOXGMAANAIFCPY-IBPPEIRJSA-N
• XLogP: 6.02
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6982144) is benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OCc2ccccc2)c(OC)c1.

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

The InChIKey is NOXGMAANAIFCPY-IBPPEIRJSA-N. The full InChI is InChI=1S/C32H31NO5/c1-20-29(32(35)38-19-21-10-6-4-7-11-21)30(25-15-14-24(36-2)18-28(25)37-3)31-26(33-20)16-23(17-27(31)34)22-12-8-5-9-13-22/h4-15,18,23,29-30H,16-17,19H2,1-3H3/t23-,29?,30+/m0/s1.

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

benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6982144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).