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

C36H40N6O2 — CID 167258061

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

[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 167258061) has the molecular formula C36H40N6O2 and a molecular weight of 588.76 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 167258061
• Molecular Formula: C36H40N6O2
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.32
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(Nc5cc(C)ncc5C)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H40N6O2/c1-20-17-37-21(2)12-28(20)38-27-10-8-24-14-32(41(31(24)16-27)18-23-6-7-23)35-39-29-13-26(15-33(44-5)34(29)40(35)4)36(43)42-19-25-9-11-30(42)22(25)3/h8,10,12-17,22-23,25,30H,6-7,9,11,18-19H2,1-5H3,(H,37,38)/t22-,25?,30?/m1/s1
• InChIKey: ZWBGFBPSIRXYNQ-ZWBJCRPLSA-N
• XLogP: 7.24
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 167258061) is [2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

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

The canonical SMILES for [2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(Nc5cc(C)ncc5C)cc4n3CC3CC3)n(C)c12.

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

The InChIKey is ZWBGFBPSIRXYNQ-ZWBJCRPLSA-N. The full InChI is InChI=1S/C36H40N6O2/c1-20-17-37-21(2)12-28(20)38-27-10-8-24-14-32(41(31(24)16-27)18-23-6-7-23)35-39-29-13-26(15-33(44-5)34(29)40(35)4)36(43)42-19-25-9-11-30(42)22(25)3/h8,10,12-17,22-23,25,30H,6-7,9,11,18-19H2,1-5H3,(H,37,38)/t22-,25?,30?/m1/s1.

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

[2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 588.76 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-[(2,5-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 167258061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).