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

C32H37NO9 — CID 1024871

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

diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 1024871) has the molecular formula C32H37NO9 and a molecular weight of 579.65 g/mol. Its IUPAC name is diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 1024871
• Molecular Formula: C32H37NO9
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.25
• IUPAC Name: diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-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](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C32H37NO9/c1-8-41-31(35)25-17(3)33-21-16-20(19-12-10-11-13-22(19)37-4)27(32(36)42-9-2)29(34)28(21)26(25)18-14-23(38-5)30(40-7)24(15-18)39-6/h10-15,20,26-27,33H,8-9,16H2,1-7H3/t20-,26-,27+/m1/s1
• InChIKey: ZVVUYEHJVGZWES-UIFDUCBYSA-N
• XLogP: 4.43
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 1024871) is diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

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

The canonical SMILES for diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-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](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is ZVVUYEHJVGZWES-UIFDUCBYSA-N. The full InChI is InChI=1S/C32H37NO9/c1-8-41-31(35)25-17(3)33-21-16-20(19-12-10-11-13-22(19)37-4)27(32(36)42-9-2)29(34)28(21)26(25)18-14-23(38-5)30(40-7)24(15-18)39-6/h10-15,20,26-27,33H,8-9,16H2,1-7H3/t20-,26-,27+/m1/s1.

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

diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 579.65 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1024871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).