[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H39NO8 — CID 5452891

About [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 5452891) has the molecular formula C33H39NO8 and a molecular weight of 577.67 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 5452891
• Molecular Formula: C33H39NO8
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.27
• IUPAC Name: [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O
• InChI: InChI=1S/C33H39NO8/c1-8-18(3)41-33(37)30-19(4)34-24-14-23(21-10-12-26(38-6)28(16-21)39-7)15-25(36)32(24)31(30)22-11-13-27(42-20(5)35)29(17-22)40-9-2/h10-13,16-18,23,31,34H,8-9,14-15H2,1-7H3/t18-,23+,31-/m0/s1
• InChIKey: CSRSMRKNNHIIJX-UPBMWPMOSA-N
• XLogP: 5.73
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 5452891) is [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O.

What is the InChIKey of [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is CSRSMRKNNHIIJX-UPBMWPMOSA-N. The full InChI is InChI=1S/C33H39NO8/c1-8-18(3)41-33(37)30-19(4)34-24-14-23(21-10-12-26(38-6)28(16-21)39-7)15-25(36)32(24)31(30)22-11-13-27(42-20(5)35)29(17-22)40-9-2/h10-13,16-18,23,31,34H,8-9,14-15H2,1-7H3/t18-,23+,31-/m0/s1.

What are the key properties of [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 577.67 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 5452891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).