N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide

C37H49N7O3 — CID 170695193

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide (PubChem CID 170695193) has the molecular formula C37H49N7O3 and a molecular weight of 639.85 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide
• PubChem CID: 170695193
• Molecular Formula: C37H49N7O3
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.39
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide
• SMILES: CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C)C1
• InChI: InChI=1S/C37H49N7O3/c1-8-43(29-13-16-41(6)22-29)33-20-27(18-30(25(33)4)35(45)38-21-31-23(2)17-24(3)39-36(31)46)26-9-10-32-34(19-26)42(7)37(47)44(32)28-11-14-40(5)15-12-28/h9-10,17-20,28-29H,8,11-16,21-22H2,1-7H3,(H,38,45)(H,39,46)
• InChIKey: FZTVRILXJBFPBL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide (CID 170695193) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide is CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C)C1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide?

The InChIKey is FZTVRILXJBFPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O3/c1-8-43(29-13-16-41(6)22-29)33-20-27(18-30(25(33)4)35(45)38-21-31-23(2)17-24(3)39-36(31)46)26-9-10-32-34(19-26)42(7)37(47)44(32)28-11-14-40(5)15-12-28/h9-10,17-20,28-29H,8,11-16,21-22H2,1-7H3,(H,38,45)(H,39,46).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide has a molecular weight of 639.85 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpyrrolidin-3-yl)amino]-2-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-2-oxobenzimidazol-5-yl]benzamide is sourced from PubChem (CID 170695193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).