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

C36H39NO7 — CID 7902548

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

benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7902548) has the molecular formula C36H39NO7 and a molecular weight of 597.71 g/mol. Its IUPAC name is benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 7902548
• Molecular Formula: C36H39NO7
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.27
• IUPAC Name: benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(=O)C32)cc1OC
• InChI: InChI=1S/C36H39NO7/c1-6-16-43-30-15-13-25(20-32(30)42-5)34-33(36(39)44-21-23-10-8-7-9-11-23)22(2)37-27-17-26(18-28(38)35(27)34)24-12-14-29(40-3)31(19-24)41-4/h7-15,19-20,26,34-35H,6,16-18,21H2,1-5H3/t26-,34-,35?/m0/s1
• InChIKey: IVAIEOFPUODNGY-GFYKSZPLSA-N
• XLogP: 6.82
• TPSA: 92.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7902548) is benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

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

The canonical SMILES for benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(=O)C32)cc1OC.

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

The InChIKey is IVAIEOFPUODNGY-GFYKSZPLSA-N. The full InChI is InChI=1S/C36H39NO7/c1-6-16-43-30-15-13-25(20-32(30)42-5)34-33(36(39)44-21-23-10-8-7-9-11-23)22(2)37-27-17-26(18-28(38)35(27)34)24-12-14-29(40-3)31(19-24)41-4/h7-15,19-20,26,34-35H,6,16-18,21H2,1-5H3/t26-,34-,35?/m0/s1.

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

benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 6.82, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7902548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).