[4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate

C36H37N5O5 — CID 167257600

About [4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate

[4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate (PubChem CID 167257600) has the molecular formula C36H37N5O5 and a molecular weight of 619.72 g/mol. Its IUPAC name is [4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate
• PubChem CID: 167257600
• Molecular Formula: C36H37N5O5
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.28
• IUPAC Name: [4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate
• SMILES: COc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6C7)cc(OC)c5n4C)n(CC4CC4)c3n2)ccc1OC(C)=O
• InChI: InChI=1S/C36H37N5O5/c1-20(42)46-30-12-9-23(16-31(30)44-3)27-11-8-24-15-29(41(34(24)37-27)18-21-5-6-21)35-38-28-14-25(17-32(45-4)33(28)39(35)2)36(43)40-19-22-7-10-26(40)13-22/h8-9,11-12,14-17,21-22,26H,5-7,10,13,18-19H2,1-4H3
• InChIKey: HPZOVIAIEAOBMQ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 100.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate (CID 167257600) is [4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate.

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

The canonical SMILES for [4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate is COc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6C7)cc(OC)c5n4C)n(CC4CC4)c3n2)ccc1OC(C)=O.

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

The InChIKey is HPZOVIAIEAOBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5/c1-20(42)46-30-12-9-23(16-31(30)44-3)27-11-8-24-15-29(41(34(24)37-27)18-21-5-6-21)35-38-28-14-25(17-32(45-4)33(28)39(35)2)36(43)40-19-22-7-10-26(40)13-22/h8-9,11-12,14-17,21-22,26H,5-7,10,13,18-19H2,1-4H3.

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

[4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate has a molecular weight of 619.72 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 167257600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).