[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone

C32H33ClN8O2 — CID 166017418

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone (PubChem CID 166017418) has the molecular formula C32H33ClN8O2 and a molecular weight of 597.12 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone
• PubChem CID: 166017418
• Molecular Formula: C32H33ClN8O2
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.24
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cc(Cl)ccc4n3C)n(CC3CN(c4ncccn4)C3)c12
• InChI: InChI=1S/C32H33ClN8O2/c1-38-24-7-5-22(33)10-20(24)12-26(38)30-37-23-11-21(31(42)40-17-19-4-6-25(40)28(19)34)13-27(43-2)29(23)41(30)16-18-14-39(15-18)32-35-8-3-9-36-32/h3,5,7-13,18-19,25,28H,4,6,14-17,34H2,1-2H3/t19?,25?,28-/m1/s1
• InChIKey: ZZKLFRXAXZLIMW-FTNFKZBYSA-N
• XLogP: 4.35
• TPSA: 107.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone (CID 166017418) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cc(Cl)ccc4n3C)n(CC3CN(c4ncccn4)C3)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone?

The InChIKey is ZZKLFRXAXZLIMW-FTNFKZBYSA-N. The full InChI is InChI=1S/C32H33ClN8O2/c1-38-24-7-5-22(33)10-20(24)12-26(38)30-37-23-11-21(31(42)40-17-19-4-6-25(40)28(19)34)13-27(43-2)29(23)41(30)16-18-14-39(15-18)32-35-8-3-9-36-32/h3,5,7-13,18-19,25,28H,4,6,14-17,34H2,1-2H3/t19?,25?,28-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone has a molecular weight of 597.12 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-chloro-1-methylindol-2-yl)-7-methoxy-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).