[2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone

C52H57N13O3 — CID 129230257

About [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone

[2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230257) has the molecular formula C52H57N13O3 and a molecular weight of 912.12 g/mol. Its IUPAC name is [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129230257
• Molecular Formula: C52H57N13O3
• Molecular Weight: 912.12 g/mol
• Exact Mass: 911.47
• IUPAC Name: [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CCC5CC(c6ncc7cc(-c8nc9cc(C(=O)N%10CCC%11CCNC%11C%10)cc(OC)c9n8C)n(CC8CC8)c7n6)NC5C4)ccc3n2C)cc2cccnc21
• InChI: InChI=1S/C52H57N13O3/c1-5-64-42(22-32-7-6-15-54-47(32)64)49-57-36-20-33(10-11-41(36)60(49)2)51(66)63-18-14-31-19-38(56-40(31)28-63)46-55-25-35-23-43(65(48(35)59-46)26-29-8-9-29)50-58-37-21-34(24-44(68-4)45(37)61(50)3)52(67)62-17-13-30-12-16-53-39(30)27-62/h6-7,10-11,15,20-25,29-31,38-40,53,56H,5,8-9,12-14,16-19,26-28H2,1-4H3
• InChIKey: KLCBQVUUVOKUBU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.12
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone (CID 129230257) is [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4CCC5CC(c6ncc7cc(-c8nc9cc(C(=O)N%10CCC%11CCNC%11C%10)cc(OC)c9n8C)n(CC8CC8)c7n6)NC5C4)ccc3n2C)cc2cccnc21.

What is the InChIKey of [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is KLCBQVUUVOKUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57N13O3/c1-5-64-42(22-32-7-6-15-54-47(32)64)49-57-36-20-33(10-11-41(36)60(49)2)51(66)63-18-14-31-19-38(56-40(31)28-63)46-55-25-35-23-43(65(48(35)59-46)26-29-8-9-29)50-58-37-21-34(24-44(68-4)45(37)61(50)3)52(67)62-17-13-30-12-16-53-39(30)27-62/h6-7,10-11,15,20-25,29-31,38-40,53,56H,5,8-9,12-14,16-19,26-28H2,1-4H3.

What are the key properties of [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone?

[2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 912.12 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).