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

C41H44ClN7O4 — CID 153402143

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

tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 153402143) has the molecular formula C41H44ClN7O4 and a molecular weight of 734.30 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• PubChem CID: 153402143
• Molecular Formula: C41H44ClN7O4
• Molecular Weight: 734.30 g/mol
• Exact Mass: 733.31
• IUPAC Name: tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CC[C@H]1N(C(=O)c1cc(Cl)c3c(c1)nc(-c1cc4cccnc4n1CC1CC1)n3CC1CN(C(=O)c3ccccc3)C1)C2
• InChI: InChI=1S/C41H44ClN7O4/c1-41(2,3)53-40(52)45-34-28-13-14-32(34)48(23-28)39(51)29-16-30(42)35-31(17-29)44-37(33-18-27-10-7-15-43-36(27)47(33)21-24-11-12-24)49(35)22-25-19-46(20-25)38(50)26-8-5-4-6-9-26/h4-10,15-18,24-25,28,32,34H,11-14,19-23H2,1-3H3,(H,45,52)/t28-,32-,34-/m1/s1
• InChIKey: XVGOOGRBMNBEPG-KYACCQSZSA-N
• XLogP: 7.02
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.30
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 153402143) is tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-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-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CC[C@H]1N(C(=O)c1cc(Cl)c3c(c1)nc(-c1cc4cccnc4n1CC1CC1)n3CC1CN(C(=O)c3ccccc3)C1)C2.

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

The InChIKey is XVGOOGRBMNBEPG-KYACCQSZSA-N. The full InChI is InChI=1S/C41H44ClN7O4/c1-41(2,3)53-40(52)45-34-28-13-14-32(34)48(23-28)39(51)29-16-30(42)35-31(17-29)44-37(33-18-27-10-7-15-43-36(27)47(33)21-24-11-12-24)49(35)22-25-19-46(20-25)38(50)26-8-5-4-6-9-26/h4-10,15-18,24-25,28,32,34H,11-14,19-23H2,1-3H3,(H,45,52)/t28-,32-,34-/m1/s1.

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

tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 734.30 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,4R,7R)-2-[1-[(1-benzoylazetidin-3-yl)methyl]-7-chloro-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 153402143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).