6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one

C36H37N7O3 — CID 167256897

About 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 167256897) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 167256897
• Molecular Formula: C36H37N7O3
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.30
• IUPAC Name: 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)CCNC6=O)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H37N7O3/c1-41-32-27(14-24(16-30(32)46-2)36(45)43-18-23-7-10-28(43)31(23)37)40-34(41)29-15-22-6-9-26(39-33(22)42(29)17-19-3-4-19)21-5-8-25-20(13-21)11-12-38-35(25)44/h5-6,8-9,13-16,19,23,28,31H,3-4,7,10-12,17-18,37H2,1-2H3,(H,38,44)
• InChIKey: AJKQQQBHZVUAFQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 167256897) is 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)CCNC6=O)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is AJKQQQBHZVUAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O3/c1-41-32-27(14-24(16-30(32)46-2)36(45)43-18-23-7-10-28(43)31(23)37)40-34(41)29-15-22-6-9-26(39-33(22)42(29)17-19-3-4-19)21-5-8-25-20(13-21)11-12-38-35(25)44/h5-6,8-9,13-16,19,23,28,31H,3-4,7,10-12,17-18,37H2,1-2H3,(H,38,44).

What are the key properties of 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 615.74 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 167256897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).