(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C35H39N7O2 — CID 167258062

About (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167258062) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167258062
• Molecular Formula: C35H39N7O2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.32
• IUPAC Name: (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(Nc5cc(C)ncc5C)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H39N7O2/c1-19-16-37-20(2)11-26(19)38-25-9-7-22-13-30(41(29(22)15-25)17-21-5-6-21)34-39-27-12-24(14-31(44-4)33(27)40(34)3)35(43)42-18-23-8-10-28(42)32(23)36/h7,9,11-16,21,23,28,32H,5-6,8,10,17-18,36H2,1-4H3,(H,37,38)
• InChIKey: JZHOCJAOSJYLMW-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167258062) is (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(Nc5cc(C)ncc5C)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is JZHOCJAOSJYLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O2/c1-19-16-37-20(2)11-26(19)38-25-9-7-22-13-30(41(29(22)15-25)17-21-5-6-21)34-39-27-12-24(14-31(44-4)33(27)40(34)3)35(43)42-18-23-8-10-28(42)32(23)36/h7,9,11-16,21,23,28,32H,5-6,8,10,17-18,36H2,1-4H3,(H,37,38).

What are the key properties of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 589.74 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167258062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).