tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C43H48N10O5 — CID 153402187

About tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 153402187) has the molecular formula C43H48N10O5 and a molecular weight of 784.92 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• PubChem CID: 153402187
• Molecular Formula: C43H48N10O5
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.38
• IUPAC Name: tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CCN(C(=O)c4cnc(C#N)nc4)CC3)c12
• InChI: InChI=1S/C43H48N10O5/c1-43(2,3)58-42(56)49-36-28-9-10-32(36)52(24-28)41(55)29-16-31-37(34(18-29)57-4)53(23-26-11-14-50(15-12-26)40(54)30-20-46-35(19-44)47-21-30)39(48-31)33-17-27-6-5-13-45-38(27)51(33)22-25-7-8-25/h5-6,13,16-18,20-21,25-26,28,32,36H,7-12,14-15,22-24H2,1-4H3,(H,49,56)/t28-,32-,36-/m1/s1
• InChIKey: WBAONOVFQDWPCU-WSQGEWSFSA-N
• XLogP: 5.81
• TPSA: 173.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 153402187) is tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CCN(C(=O)c4cnc(C#N)nc4)CC3)c12.

What is the InChIKey of tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The InChIKey is WBAONOVFQDWPCU-WSQGEWSFSA-N. The full InChI is InChI=1S/C43H48N10O5/c1-43(2,3)58-42(56)49-36-28-9-10-32(36)52(24-28)41(55)29-16-31-37(34(18-29)57-4)53(23-26-11-14-50(15-12-26)40(54)30-20-46-35(19-44)47-21-30)39(48-31)33-17-27-6-5-13-45-38(27)51(33)22-25-7-8-25/h5-6,13,16-18,20-21,25-26,28,32,36H,7-12,14-15,22-24H2,1-4H3,(H,49,56)/t28-,32-,36-/m1/s1.

What are the key properties of tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 784.92 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidine-5-carbonyl)piperidin-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 153402187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).