1-[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]-N,N-dimethylazetidine-3-carboxamide

C33H40N8O3 — CID 166494640

About 1-[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]-N,N-dimethylazetidine-3-carboxamide

1-[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]-N,N-dimethylazetidine-3-carboxamide (PubChem CID 166494640) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 1-[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]-N,N-dimethylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[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]-N,N-dimethylazetidine-3-carboxamide
• PubChem CID: 166494640
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: 1-[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]-N,N-dimethylazetidine-3-carboxamide
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(N5CC(C(=O)N(C)C)C5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H40N8O3/c1-37(2)32(42)22-15-39(16-22)27-10-8-19-12-25(40(30(19)36-27)14-18-5-6-18)31-35-23-11-21(13-26(44-4)29(23)38(31)3)33(43)41-17-20-7-9-24(41)28(20)34/h8,10-13,18,20,22,24,28H,5-7,9,14-17,34H2,1-4H3/t20?,24?,28-/m1/s1
• InChIKey: BGOYTKZXAKQZJF-QMCAYLGFSA-N
• XLogP: 3.09
• TPSA: 114.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[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]-N,N-dimethylazetidine-3-carboxamide?

The IUPAC name of 1-[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]-N,N-dimethylazetidine-3-carboxamide (CID 166494640) is 1-[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]-N,N-dimethylazetidine-3-carboxamide.

What is the SMILES notation for 1-[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]-N,N-dimethylazetidine-3-carboxamide?

The canonical SMILES for 1-[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]-N,N-dimethylazetidine-3-carboxamide is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(N5CC(C(=O)N(C)C)C5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 1-[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]-N,N-dimethylazetidine-3-carboxamide?

The InChIKey is BGOYTKZXAKQZJF-QMCAYLGFSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-37(2)32(42)22-15-39(16-22)27-10-8-19-12-25(40(30(19)36-27)14-18-5-6-18)31-35-23-11-21(13-26(44-4)29(23)38(31)3)33(43)41-17-20-7-9-24(41)28(20)34/h8,10-13,18,20,22,24,28H,5-7,9,14-17,34H2,1-4H3/t20?,24?,28-/m1/s1.

What are the key properties of 1-[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]-N,N-dimethylazetidine-3-carboxamide?

1-[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]-N,N-dimethylazetidine-3-carboxamide has a molecular weight of 596.74 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-N,N-dimethylazetidine-3-carboxamide is sourced from PubChem (CID 166494640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).