[3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone

C35H36N8O3 — CID 166017668

About [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone

[3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 166017668) has the molecular formula C35H36N8O3 and a molecular weight of 616.73 g/mol. Its IUPAC name is [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone
• PubChem CID: 166017668
• Molecular Formula: C35H36N8O3
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.29
• IUPAC Name: [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C3CN(C(=O)c4ccncc4)C3)c12
• InChI: InChI=1S/C35H36N8O3/c1-46-29-15-24(35(45)42-17-23-6-7-27(42)30(23)36)13-26-31(29)43(25-18-40(19-25)34(44)21-8-11-37-12-9-21)33(39-26)28-14-22-3-2-10-38-32(22)41(28)16-20-4-5-20/h2-3,8-15,20,23,25,27,30H,4-7,16-19,36H2,1H3/t23?,27?,30-/m1/s1
• InChIKey: OXCXXYYVBYRFFA-CDNDPLPTSA-N
• XLogP: 4.13
• TPSA: 124.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone?

The IUPAC name of [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone (CID 166017668) is [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone.

What is the SMILES notation for [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone?

The canonical SMILES for [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C3CN(C(=O)c4ccncc4)C3)c12.

What is the InChIKey of [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone?

The InChIKey is OXCXXYYVBYRFFA-CDNDPLPTSA-N. The full InChI is InChI=1S/C35H36N8O3/c1-46-29-15-24(35(45)42-17-23-6-7-27(42)30(23)36)13-26-31(29)43(25-18-40(19-25)34(44)21-8-11-37-12-9-21)33(39-26)28-14-22-3-2-10-38-32(22)41(28)16-20-4-5-20/h2-3,8-15,20,23,25,27,30H,4-7,16-19,36H2,1H3/t23?,27?,30-/m1/s1.

What are the key properties of [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone?

[3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 616.73 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(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]azetidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 166017668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).