ethyl 6-[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]-1H-benzimidazole-2-carboxylate

C37H37N7O4 — CID 167257942

About ethyl 6-[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]-1H-benzimidazole-2-carboxylate

ethyl 6-[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]-1H-benzimidazole-2-carboxylate (PubChem CID 167257942) has the molecular formula C37H37N7O4 and a molecular weight of 643.75 g/mol. Its IUPAC name is ethyl 6-[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]-1H-benzimidazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[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]-1H-benzimidazole-2-carboxylate
• PubChem CID: 167257942
• Molecular Formula: C37H37N7O4
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.29
• IUPAC Name: ethyl 6-[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]-1H-benzimidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7CC8CCC7C8)cc(OC)c6n5C)n(CC5CC5)c4n3)cc2[nH]1
• InChI: InChI=1S/C37H37N7O4/c1-4-48-37(46)33-38-27-12-8-22(14-28(27)39-33)26-11-9-23-16-30(44(34(23)40-26)18-20-5-6-20)35-41-29-15-24(17-31(47-3)32(29)42(35)2)36(45)43-19-21-7-10-25(43)13-21/h8-9,11-12,14-17,20-21,25H,4-7,10,13,18-19H2,1-3H3,(H,38,39)
• InChIKey: WGNFPXDEWNZVTL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 120.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[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]-1H-benzimidazole-2-carboxylate?

The IUPAC name of ethyl 6-[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]-1H-benzimidazole-2-carboxylate (CID 167257942) is ethyl 6-[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]-1H-benzimidazole-2-carboxylate.

What is the SMILES notation for ethyl 6-[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]-1H-benzimidazole-2-carboxylate?

The canonical SMILES for ethyl 6-[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]-1H-benzimidazole-2-carboxylate is CCOC(=O)c1nc2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7CC8CCC7C8)cc(OC)c6n5C)n(CC5CC5)c4n3)cc2[nH]1.

What is the InChIKey of ethyl 6-[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]-1H-benzimidazole-2-carboxylate?

The InChIKey is WGNFPXDEWNZVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O4/c1-4-48-37(46)33-38-27-12-8-22(14-28(27)39-33)26-11-9-23-16-30(44(34(23)40-26)18-20-5-6-20)35-41-29-15-24(17-31(47-3)32(29)42(35)2)36(45)43-19-21-7-10-25(43)13-21/h8-9,11-12,14-17,20-21,25H,4-7,10,13,18-19H2,1-3H3,(H,38,39).

What are the key properties of ethyl 6-[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]-1H-benzimidazole-2-carboxylate?

ethyl 6-[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]-1H-benzimidazole-2-carboxylate has a molecular weight of 643.75 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[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]-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 167257942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).