[(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C35H34N8O2 — CID 167257691

About [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167257691) has the molecular formula C35H34N8O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167257691
• Molecular Formula: C35H34N8O2
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.28
• IUPAC Name: [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CC4CC2[C@H]43)cc2nc(-c3cc4ccc(-c5ccn6c(C)nnc6c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H34N8O2/c1-18-38-39-30-15-20(8-9-41(18)30)25-7-6-21-12-28(42(33(21)36-25)16-19-4-5-19)34-37-26-11-23(14-29(45-3)32(26)40(34)2)35(44)43-17-24-10-22-13-27(43)31(22)24/h6-9,11-12,14-15,19,22,24,27,31H,4-5,10,13,16-17H2,1-3H3/t22?,24?,27?,31-/m1/s1
• InChIKey: JHVZNWUMYDSDQS-NTCAFSCDSA-N
• XLogP: 5.51
• TPSA: 95.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167257691) is [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CC4CC2[C@H]43)cc2nc(-c3cc4ccc(-c5ccn6c(C)nnc6c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is JHVZNWUMYDSDQS-NTCAFSCDSA-N. The full InChI is InChI=1S/C35H34N8O2/c1-18-38-39-30-15-20(8-9-41(18)30)25-7-6-21-12-28(42(33(21)36-25)16-19-4-5-19)34-37-26-11-23(14-29(45-3)32(26)40(34)2)35(44)43-17-24-10-22-13-27(43)31(22)24/h6-9,11-12,14-15,19,22,24,27,31H,4-5,10,13,16-17H2,1-3H3/t22?,24?,27?,31-/m1/s1.

What are the key properties of [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 598.71 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167257691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).