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

C34H35NO6 — CID 995520

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

ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 995520) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 995520
• Molecular Formula: C34H35NO6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.25
• IUPAC Name: ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C34H35NO6/c1-5-40-34(37)31-21(2)35-26-17-24(23-15-16-29(38-3)30(19-23)39-4)18-27(36)33(26)32(31)25-13-9-10-14-28(25)41-20-22-11-7-6-8-12-22/h6-16,19,24,32,35H,5,17-18,20H2,1-4H3/t24-,32+/m0/s1
• InChIKey: IUMLMLHBGSYXPO-NRUKRWIHSA-N
• XLogP: 6.21
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 995520) is ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OCc1ccccc1.

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

The InChIKey is IUMLMLHBGSYXPO-NRUKRWIHSA-N. The full InChI is InChI=1S/C34H35NO6/c1-5-40-34(37)31-21(2)35-26-17-24(23-15-16-29(38-3)30(19-23)39-4)18-27(36)33(26)32(31)25-13-9-10-14-28(25)41-20-22-11-7-6-8-12-22/h6-16,19,24,32,35H,5,17-18,20H2,1-4H3/t24-,32+/m0/s1.

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

ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 995520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).