diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C31H35NO8 — CID 98128148

About diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98128148) has the molecular formula C31H35NO8 and a molecular weight of 549.62 g/mol. Its IUPAC name is diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 98128148
• Molecular Formula: C31H35NO8
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.24
• IUPAC Name: diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C31H35NO8/c1-7-39-30(34)24-17(3)32-22-16-21(18-11-9-12-19(15-18)36-4)26(31(35)40-8-2)28(33)27(22)25(24)20-13-10-14-23(37-5)29(20)38-6/h9-15,21,25-26,32H,7-8,16H2,1-6H3/t21-,25-,26+/m1/s1
• InChIKey: KNZIKANVNCDKBQ-QGDZQMKYSA-N
• XLogP: 4.43
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98128148) is diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(OC)c1OC.

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

The InChIKey is KNZIKANVNCDKBQ-QGDZQMKYSA-N. The full InChI is InChI=1S/C31H35NO8/c1-7-39-30(34)24-17(3)32-22-16-21(18-11-9-12-19(15-18)36-4)26(31(35)40-8-2)28(33)27(22)25(24)20-13-10-14-23(37-5)29(20)38-6/h9-15,21,25-26,32H,7-8,16H2,1-6H3/t21-,25-,26+/m1/s1.

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

diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 549.62 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7S)-4-(2,3-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98128148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).