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

C29H33NO7 — CID 995357

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

propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 995357) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 995357
• Molecular Formula: C29H33NO7
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.23
• IUPAC Name: propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O
• InChI: InChI=1S/C29H33NO7/c1-15(2)37-29(33)26-16(3)30-20-11-19(17-7-10-24(35-5)25(14-17)36-6)13-22(32)28(20)27(26)18-8-9-23(34-4)21(31)12-18/h7-10,12,14-15,19,27,30-31H,11,13H2,1-6H3/t19-,27+/m0/s1
• InChIKey: BDTVMDWNTPWHRV-UZTOHYMASA-N
• XLogP: 4.73
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 995357) is propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O.

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

The InChIKey is BDTVMDWNTPWHRV-UZTOHYMASA-N. The full InChI is InChI=1S/C29H33NO7/c1-15(2)37-29(33)26-16(3)30-20-11-19(17-7-10-24(35-5)25(14-17)36-6)13-22(32)28(20)27(26)18-8-9-23(34-4)21(31)12-18/h7-10,12,14-15,19,27,30-31H,11,13H2,1-6H3/t19-,27+/m0/s1.

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

propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 995357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).