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

C29H32BrNO7 — CID 995605

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

methyl (4R,7S)-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 995605) has the molecular formula C29H32BrNO7 and a molecular weight of 586.48 g/mol. Its IUPAC name is methyl (4R,7S)-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: methyl (4R,7S)-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: 995605
• Molecular Formula: C29H32BrNO7
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.14
• IUPAC Name: methyl (4R,7S)-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)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC
• InChI: InChI=1S/C29H32BrNO7/c1-7-38-24-14-18(10-19(30)28(24)36-5)26-25(29(33)37-6)15(2)31-20-11-17(12-21(32)27(20)26)16-8-9-22(34-3)23(13-16)35-4/h8-10,13-14,17,26,31H,7,11-12H2,1-6H3/t17-,26-/m0/s1
• InChIKey: VVTUBRHOWYGXQR-QLXKLKPCSA-N
• XLogP: 5.41
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-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 methyl (4R,7S)-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 995605) is methyl (4R,7S)-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 methyl (4R,7S)-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 methyl (4R,7S)-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)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC.

What is the InChIKey of methyl (4R,7S)-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 VVTUBRHOWYGXQR-QLXKLKPCSA-N. The full InChI is InChI=1S/C29H32BrNO7/c1-7-38-24-14-18(10-19(30)28(24)36-5)26-25(29(33)37-6)15(2)31-20-11-17(12-21(32)27(20)26)16-8-9-22(34-3)23(13-16)35-4/h8-10,13-14,17,26,31H,7,11-12H2,1-6H3/t17-,26-/m0/s1.

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

methyl (4R,7S)-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 586.48 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,7S)-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 995605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).