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

C30H35NO6 — CID 5431480

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

[(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 5431480) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 5431480
• Molecular Formula: C30H35NO6
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: [(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C30H35NO6/c1-7-17(2)37-30(33)27-18(3)31-24-14-20(19-8-10-21(34-4)11-9-19)15-25(32)29(24)28(27)23-13-12-22(35-5)16-26(23)36-6/h8-13,16-17,20,28,31H,7,14-15H2,1-6H3/t17-,20-,28-/m0/s1
• InChIKey: VWJNVABPOKXZTD-HPORLSDASA-N
• XLogP: 5.42
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 5431480) is [(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC.

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

The InChIKey is VWJNVABPOKXZTD-HPORLSDASA-N. The full InChI is InChI=1S/C30H35NO6/c1-7-17(2)37-30(33)27-18(3)31-24-14-20(19-8-10-21(34-4)11-9-19)15-25(32)29(24)28(27)23-13-12-22(35-5)16-26(23)36-6/h8-13,16-17,20,28,31H,7,14-15H2,1-6H3/t17-,20-,28-/m0/s1.

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

[(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4R,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 5431480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).