[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C65H70N10O4 — CID 130382208

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 130382208) has the molecular formula C65H70N10O4 and a molecular weight of 1055.34 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 130382208
• Molecular Formula: C65H70N10O4
• Molecular Weight: 1055.34 g/mol
• Exact Mass: 1054.56
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCc1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C)ccn1Cc1cccc(-c2ccc(CN[C@@H]3[C@@H]4CC[C@H]3N(C(=O)c3cc(OC)c5c(c3)nc(-c3ccn(Cc6ccccc6)c3CC)n5C)C4)cc2)c1
• InChI: InChI=1S/C65H70N10O4/c1-7-52-48(25-27-72(52)35-40-13-10-9-11-14-40)62-69-51-31-47(33-57(79-6)61(51)70(62)3)65(77)75-38-45-22-24-55(75)59(45)67-34-39-17-19-42(20-18-39)43-16-12-15-41(29-43)36-73-28-26-49(53(73)8-2)63-68-50-30-46(32-56(78-5)60(50)71(63)4)64(76)74-37-44-21-23-54(74)58(44)66/h9-20,25-33,44-45,54-55,58-59,67H,7-8,21-24,34-38,66H2,1-6H3/t44-,45-,54-,55-,58-,59-/m1/s1
• InChIKey: ZJEQNHJSELWKIE-KMNVTEEZSA-N
• XLogP: 10.26
• TPSA: 142.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.34
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 130382208) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is CCc1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C)ccn1Cc1cccc(-c2ccc(CN[C@@H]3[C@@H]4CC[C@H]3N(C(=O)c3cc(OC)c5c(c3)nc(-c3ccn(Cc6ccccc6)c3CC)n5C)C4)cc2)c1.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is ZJEQNHJSELWKIE-KMNVTEEZSA-N. The full InChI is InChI=1S/C65H70N10O4/c1-7-52-48(25-27-72(52)35-40-13-10-9-11-14-40)62-69-51-31-47(33-57(79-6)61(51)70(62)3)65(77)75-38-45-22-24-55(75)59(45)67-34-39-17-19-42(20-18-39)43-16-12-15-41(29-43)36-73-28-26-49(53(73)8-2)63-68-50-30-46(32-56(78-5)60(50)71(63)4)64(76)74-37-44-21-23-54(74)58(44)66/h9-20,25-33,44-45,54-55,58-59,67H,7-8,21-24,34-38,66H2,1-6H3/t44-,45-,54-,55-,58-,59-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 1055.34 g/mol, XLogP of 10.26, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[[3-[4-[[[(1R,4R,7R)-2-[2-(1-benzyl-2-ethylpyrrol-3-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]methyl]phenyl]phenyl]methyl]-2-ethylpyrrol-3-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 130382208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).