5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C38H48N6O4 — CID 170695196

About 5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 170695196) has the molecular formula C38H48N6O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is 5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• PubChem CID: 170695196
• Molecular Formula: C38H48N6O4
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.37
• IUPAC Name: 5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• SMILES: CCN(c1cc(-c2ccc3c(c2)n(C2CN(CC4CC4)C2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C38H48N6O4/c1-6-43(29-11-13-48-14-12-29)34-18-28(16-31(25(34)4)36(45)39-19-32-23(2)15-24(3)40-37(32)46)27-9-10-33-35(17-27)44(38(47)41(33)5)30-21-42(22-30)20-26-7-8-26/h9-10,15-18,26,29-30H,6-8,11-14,19-22H2,1-5H3,(H,39,45)(H,40,46)
• InChIKey: VAPOXUMHKBUCKO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 104.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 170695196) is 5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

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

The canonical SMILES for 5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc3c(c2)n(C2CN(CC4CC4)C2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

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

The InChIKey is VAPOXUMHKBUCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O4/c1-6-43(29-11-13-48-14-12-29)34-18-28(16-31(25(34)4)36(45)39-19-32-23(2)15-24(3)40-37(32)46)27-9-10-33-35(17-27)44(38(47)41(33)5)30-21-42(22-30)20-26-7-8-26/h9-10,15-18,26,29-30H,6-8,11-14,19-22H2,1-5H3,(H,39,45)(H,40,46).

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

5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 652.84 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(cyclopropylmethyl)azetidin-3-yl]-1-methyl-2-oxobenzimidazol-5-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 170695196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).