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

C31H33N3O4 — CID 177361192

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

[(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177361192) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 177361192
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: [(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)O[C@H]1CCN(C)C1)[C@H]2c1cccc2[nH]ccc12
• InChI: InChI=1S/C31H33N3O4/c1-18-28(31(36)38-20-12-14-34(2)17-20)29(23-8-6-9-24-22(23)11-13-32-24)30-25(33-18)15-19(16-26(30)35)21-7-4-5-10-27(21)37-3/h4-11,13,19-20,29,32-33H,12,14-17H2,1-3H3/t19-,20+,29-/m1/s1
• InChIKey: AUBUSYSTKDCWLR-WAPJKPAKSA-N
• XLogP: 4.79
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177361192) is [(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)O[C@H]1CCN(C)C1)[C@H]2c1cccc2[nH]ccc12.

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

The InChIKey is AUBUSYSTKDCWLR-WAPJKPAKSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-18-28(31(36)38-20-12-14-34(2)17-20)29(23-8-6-9-24-22(23)11-13-32-24)30-25(33-18)15-19(16-26(30)35)21-7-4-5-10-27(21)37-3/h4-11,13,19-20,29,32-33H,12,14-17H2,1-3H3/t19-,20+,29-/m1/s1.

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

[(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).