N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide

C34H36N4O6 — CID 54400029

About N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide

N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 54400029) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 54400029
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc2c(cc1OC)N(Cc1ccccc1C)C(=O)C(NC(=O)C1CC(O)CN1C(=O)c1cn(C)c3ccccc13)C2
• InChI: InChI=1S/C34H36N4O6/c1-20-9-5-6-10-21(20)17-37-28-16-31(44-4)30(43-3)14-22(28)13-26(34(37)42)35-32(40)29-15-23(39)18-38(29)33(41)25-19-36(2)27-12-8-7-11-24(25)27/h5-12,14,16,19,23,26,29,39H,13,15,17-18H2,1-4H3,(H,35,40)
• InChIKey: VMTGDYUZDOFMTR-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide (CID 54400029) is N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide is COc1cc2c(cc1OC)N(Cc1ccccc1C)C(=O)C(NC(=O)C1CC(O)CN1C(=O)c1cn(C)c3ccccc13)C2.

What is the InChIKey of N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is VMTGDYUZDOFMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-20-9-5-6-10-21(20)17-37-28-16-31(44-4)30(43-3)14-22(28)13-26(34(37)42)35-32(40)29-15-23(39)18-38(29)33(41)25-19-36(2)27-12-8-7-11-24(25)27/h5-12,14,16,19,23,26,29,39H,13,15,17-18H2,1-4H3,(H,35,40).

What are the key properties of N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide?

N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6,7-dimethoxy-1-[(2-methylphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 54400029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).