methyl N-[3-[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]-2-methylphenyl]carbamate

C36H39N7O4 — CID 167258619

About methyl N-[3-[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]-2-methylphenyl]carbamate

methyl N-[3-[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]-2-methylphenyl]carbamate (PubChem CID 167258619) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is methyl N-[3-[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]-2-methylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[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]-2-methylphenyl]carbamate
• PubChem CID: 167258619
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: methyl N-[3-[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]-2-methylphenyl]carbamate
• SMILES: COC(=O)Nc1cccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6C7N)cc(OC)c5n4C)n(CC4CC4)c3n2)c1C
• InChI: InChI=1S/C36H39N7O4/c1-19-24(6-5-7-25(19)40-36(45)47-4)26-12-10-21-15-29(42(33(21)38-26)17-20-8-9-20)34-39-27-14-23(16-30(46-3)32(27)41(34)2)35(44)43-18-22-11-13-28(43)31(22)37/h5-7,10,12,14-16,20,22,28,31H,8-9,11,13,17-18,37H2,1-4H3,(H,40,45)
• InChIKey: JIOWVQAQYIYCRV-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[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]-2-methylphenyl]carbamate?

The IUPAC name of methyl N-[3-[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]-2-methylphenyl]carbamate (CID 167258619) is methyl N-[3-[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]-2-methylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[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]-2-methylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[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]-2-methylphenyl]carbamate is COC(=O)Nc1cccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6C7N)cc(OC)c5n4C)n(CC4CC4)c3n2)c1C.

What is the InChIKey of methyl N-[3-[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]-2-methylphenyl]carbamate?

The InChIKey is JIOWVQAQYIYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-19-24(6-5-7-25(19)40-36(45)47-4)26-12-10-21-15-29(42(33(21)38-26)17-20-8-9-20)34-39-27-14-23(16-30(46-3)32(27)41(34)2)35(44)43-18-22-11-13-28(43)31(22)37/h5-7,10,12,14-16,20,22,28,31H,8-9,11,13,17-18,37H2,1-4H3,(H,40,45).

What are the key properties of methyl N-[3-[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]-2-methylphenyl]carbamate?

methyl N-[3-[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]-2-methylphenyl]carbamate has a molecular weight of 633.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[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]-2-methylphenyl]carbamate is sourced from PubChem (CID 167258619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).