1-[4-[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]phenyl]imidazolidin-2-one

C36H38N8O3 — CID 167258217

About 1-[4-[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]phenyl]imidazolidin-2-one

1-[4-[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]phenyl]imidazolidin-2-one (PubChem CID 167258217) has the molecular formula C36H38N8O3 and a molecular weight of 630.75 g/mol. Its IUPAC name is 1-[4-[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]phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[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]phenyl]imidazolidin-2-one
• PubChem CID: 167258217
• Molecular Formula: C36H38N8O3
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.31
• IUPAC Name: 1-[4-[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]phenyl]imidazolidin-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc(N6CCNC6=O)cc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H38N8O3/c1-41-32-27(15-24(17-30(32)47-2)35(45)44-19-23-8-12-28(44)31(23)37)40-34(41)29-16-22-7-11-26(39-33(22)43(29)18-20-3-4-20)21-5-9-25(10-6-21)42-14-13-38-36(42)46/h5-7,9-11,15-17,20,23,28,31H,3-4,8,12-14,18-19,37H2,1-2H3,(H,38,46)
• InChIKey: FIQINKJYMDLKMA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 123.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[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]phenyl]imidazolidin-2-one?

The IUPAC name of 1-[4-[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]phenyl]imidazolidin-2-one (CID 167258217) is 1-[4-[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]phenyl]imidazolidin-2-one.

What is the SMILES notation for 1-[4-[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]phenyl]imidazolidin-2-one?

The canonical SMILES for 1-[4-[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]phenyl]imidazolidin-2-one is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc(N6CCNC6=O)cc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 1-[4-[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]phenyl]imidazolidin-2-one?

The InChIKey is FIQINKJYMDLKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O3/c1-41-32-27(15-24(17-30(32)47-2)35(45)44-19-23-8-12-28(44)31(23)37)40-34(41)29-16-22-7-11-26(39-33(22)43(29)18-20-3-4-20)21-5-9-25(10-6-21)42-14-13-38-36(42)46/h5-7,9-11,15-17,20,23,28,31H,3-4,8,12-14,18-19,37H2,1-2H3,(H,38,46).

What are the key properties of 1-[4-[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]phenyl]imidazolidin-2-one?

1-[4-[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]phenyl]imidazolidin-2-one has a molecular weight of 630.75 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[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]phenyl]imidazolidin-2-one is sourced from PubChem (CID 167258217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).