methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate

C36H37ClN6O4 — CID 167586144

About methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate

methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate (PubChem CID 167586144) has the molecular formula C36H37ClN6O4 and a molecular weight of 653.18 g/mol. Its IUPAC name is methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate
• PubChem CID: 167586144
• Molecular Formula: C36H37ClN6O4
• Molecular Weight: 653.18 g/mol
• Exact Mass: 652.26
• IUPAC Name: methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate
• SMILES: COC(=O)Cc1cccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)c1Cl
• InChI: InChI=1S/C36H37ClN6O4/c1-41-33-26(13-23(15-29(33)46-2)36(45)43-18-22-10-12-27(43)32(22)38)40-35(41)28-14-21-9-11-25(39-34(21)42(28)17-19-7-8-19)24-6-4-5-20(31(24)37)16-30(44)47-3/h4-6,9,11,13-15,19,22,27,32H,7-8,10,12,16-18,38H2,1-3H3/t22?,27?,32-/m1/s1
• InChIKey: HVEXLBRNYXDFTN-FKGNFIDKSA-N
• XLogP: 5.61
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate?

The IUPAC name of methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate (CID 167586144) is methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate.

What is the SMILES notation for methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate?

The canonical SMILES for methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate is COC(=O)Cc1cccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3n2)c1Cl.

What is the InChIKey of methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate?

The InChIKey is HVEXLBRNYXDFTN-FKGNFIDKSA-N. The full InChI is InChI=1S/C36H37ClN6O4/c1-41-33-26(13-23(15-29(33)46-2)36(45)43-18-22-10-12-27(43)32(22)38)40-35(41)28-14-21-9-11-25(39-34(21)42(28)17-19-7-8-19)24-6-4-5-20(31(24)37)16-30(44)47-3/h4-6,9,11,13-15,19,22,27,32H,7-8,10,12,16-18,38H2,1-3H3/t22?,27?,32-/m1/s1.

What are the key properties of methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate?

methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate has a molecular weight of 653.18 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-[5-[(7R)-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-chlorophenyl]acetate is sourced from PubChem (CID 167586144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).