4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide

C35H35ClN6O3 — CID 170692484

About 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide

4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide (PubChem CID 170692484) has the molecular formula C35H35ClN6O3 and a molecular weight of 623.16 g/mol. Its IUPAC name is 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide
• PubChem CID: 170692484
• Molecular Formula: C35H35ClN6O3
• Molecular Weight: 623.16 g/mol
• Exact Mass: 622.25
• IUPAC Name: 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccc(C(N)=O)c(Cl)c5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H35ClN6O3/c1-40-32-26(13-22(15-29(32)45-2)35(44)42-17-21-9-11-27(42)30(21)37)39-34(40)28-14-20-4-3-5-23(31(20)41(28)16-18-6-7-18)19-8-10-24(33(38)43)25(36)12-19/h3-5,8,10,12-15,18,21,27,30H,6-7,9,11,16-17,37H2,1-2H3,(H2,38,43)/t21-,27-,30-/m1/s1
• InChIKey: LXVGBFGYPUJREO-AQEANLGOSA-N
• XLogP: 5.59
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.16
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide?

The IUPAC name of 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide (CID 170692484) is 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide.

What is the SMILES notation for 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide?

The canonical SMILES for 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccc(C(N)=O)c(Cl)c5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide?

The InChIKey is LXVGBFGYPUJREO-AQEANLGOSA-N. The full InChI is InChI=1S/C35H35ClN6O3/c1-40-32-26(13-22(15-29(32)45-2)35(44)42-17-21-9-11-27(42)30(21)37)39-34(40)28-14-20-4-3-5-23(31(20)41(28)16-18-6-7-18)19-8-10-24(33(38)43)25(36)12-19/h3-5,8,10,12-15,18,21,27,30H,6-7,9,11,16-17,37H2,1-2H3,(H2,38,43)/t21-,27-,30-/m1/s1.

What are the key properties of 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide?

4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide has a molecular weight of 623.16 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide is sourced from PubChem (CID 170692484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).