1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone

C38H41N7O3 — CID 168859505

About 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone

1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone (PubChem CID 168859505) has the molecular formula C38H41N7O3 and a molecular weight of 643.79 g/mol. Its IUPAC name is 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone
• PubChem CID: 168859505
• Molecular Formula: C38H41N7O3
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.33
• IUPAC Name: 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(c4ccccc4C(C)=O)C3)c12
• InChI: InChI=1S/C38H41N7O3/c1-22(46)28-7-3-4-8-30(28)42-17-24(18-42)20-45-35-29(14-27(16-33(35)48-2)38(47)44-21-26-11-12-31(44)34(26)39)41-37(45)32-15-25-6-5-13-40-36(25)43(32)19-23-9-10-23/h3-8,13-16,23-24,26,31,34H,9-12,17-21,39H2,1-2H3/t26-,31-,34-/m1/s1
• InChIKey: IQTNFJZCDUZSIW-CFXSRIMASA-N
• XLogP: 5.37
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone (CID 168859505) is 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(c4ccccc4C(C)=O)C3)c12.

What is the InChIKey of 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone?

The InChIKey is IQTNFJZCDUZSIW-CFXSRIMASA-N. The full InChI is InChI=1S/C38H41N7O3/c1-22(46)28-7-3-4-8-30(28)42-17-24(18-42)20-45-35-29(14-27(16-33(35)48-2)38(47)44-21-26-11-12-31(44)34(26)39)41-37(45)32-15-25-6-5-13-40-36(25)43(32)19-23-9-10-23/h3-8,13-16,23-24,26,31,34H,9-12,17-21,39H2,1-2H3/t26-,31-,34-/m1/s1.

What are the key properties of 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone?

1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone has a molecular weight of 643.79 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 168859505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).