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

C32H38BrNO7 — CID 98300009

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

[(2S)-butan-2-yl] (4R,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98300009) has the molecular formula C32H38BrNO7 and a molecular weight of 628.56 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98300009
• Molecular Formula: C32H38BrNO7
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.18
• IUPAC Name: [(2S)-butan-2-yl] (4R,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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)cc(Br)c1OC
• InChI: InChI=1S/C32H38BrNO7/c1-8-17(3)41-32(36)28-18(4)34-23-13-20(19-10-11-25(37-5)26(15-19)38-6)14-24(35)30(23)29(28)21-12-22(33)31(39-7)27(16-21)40-9-2/h10-12,15-17,20,29,34H,8-9,13-14H2,1-7H3/t17-,20+,29-/m0/s1
• InChIKey: BYFAUIUQQWPRQU-QHBODZGPSA-N
• XLogP: 6.58
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4R,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98300009) is [(2S)-butan-2-yl] (4R,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-(3-bromo-5-ethoxy-4-methoxyphenyl)-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)cc(Br)c1OC.

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

The InChIKey is BYFAUIUQQWPRQU-QHBODZGPSA-N. The full InChI is InChI=1S/C32H38BrNO7/c1-8-17(3)41-32(36)28-18(4)34-23-13-20(19-10-11-25(37-5)26(15-19)38-6)14-24(35)30(23)29(28)21-12-22(33)31(39-7)27(16-21)40-9-2/h10-12,15-17,20,29,34H,8-9,13-14H2,1-7H3/t17-,20+,29-/m0/s1.

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

[(2S)-butan-2-yl] (4R,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 628.56 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4R,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98300009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).