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]-3H-2-benzofuran-1-one

C35H34N6O4 — CID 167257852

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]-3H-2-benzofuran-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]-3H-2-benzofuran-1-one (PubChem CID 167257852) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 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]-3H-2-benzofuran-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]-3H-2-benzofuran-1-one
• PubChem CID: 167257852
• Molecular Formula: C35H34N6O4
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.26
• 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]-3H-2-benzofuran-1-one
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)C(=O)OC6)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H34N6O4/c1-39-31-26(12-23(14-29(31)44-2)34(42)41-16-21-8-10-27(41)30(21)36)38-33(39)28-13-20-7-9-25(37-32(20)40(28)15-18-3-4-18)19-5-6-22-17-45-35(43)24(22)11-19/h5-7,9,11-14,18,21,27,30H,3-4,8,10,15-17,36H2,1-2H3
• InChIKey: GIFWSFBAVKCKLC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-3H-2-benzofuran-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]-3H-2-benzofuran-1-one (CID 167257852) 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]-3H-2-benzofuran-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]-3H-2-benzofuran-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]-3H-2-benzofuran-1-one is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)C(=O)OC6)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]-3H-2-benzofuran-1-one?

The InChIKey is GIFWSFBAVKCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O4/c1-39-31-26(12-23(14-29(31)44-2)34(42)41-16-21-8-10-27(41)30(21)36)38-33(39)28-13-20-7-9-25(37-32(20)40(28)15-18-3-4-18)19-5-6-22-17-45-35(43)24(22)11-19/h5-7,9,11-14,18,21,27,30H,3-4,8,10,15-17,36H2,1-2H3.

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]-3H-2-benzofuran-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]-3H-2-benzofuran-1-one has a molecular weight of 602.70 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-3H-2-benzofuran-1-one is sourced from PubChem (CID 167257852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).