2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile

C37H38N6O2 — CID 167259213

IUPAC2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccccc5C#N)c4n3CC3CC3C)n(C)c12
InChIInChI=1S/C37H38N6O2/c1-21-13-26(21)20-43-32(15-22-8-6-10-29(34(22)43)28-9-5-4-7-23(28)18-38)36-40-31-14-25(16-33(45-3)35(31)41(36)2)37(44)42-19-24-11-12-27(42)17-30(24)39/h4-10,14-16,21,24,26-27,30H,11-13,17,19-20,39H2,1-3H3/t21?,24-,26?,27-,30+/m1/s1
InChIKeyIILQDWBQNGPGBR-WTLSSTKZSA-N
MW598.75 g/mol
LogP6.35
Rot. Bonds6

About 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile

2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile (PubChem CID 167259213) has the molecular formula C37H38N6O2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile
PubChem CID167259213
Molecular FormulaC37H38N6O2
Molecular Weight598.75 g/mol
Exact Mass598.31
IUPAC Name2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccccc5C#N)c4n3CC3CC3C)n(C)c12
InChIInChI=1S/C37H38N6O2/c1-21-13-26(21)20-43-32(15-22-8-6-10-29(34(22)43)28-9-5-4-7-23(28)18-38)36-40-31-14-25(16-33(45-3)35(31)41(36)2)37(44)42-19-24-11-12-27(42)17-30(24)39/h4-10,14-16,21,24,26-27,30H,11-13,17,19-20,39H2,1-3H3/t21?,24-,26?,27-,30+/m1/s1
InChIKeyIILQDWBQNGPGBR-WTLSSTKZSA-N
XLogP6.35
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile with MolForge

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Related Compounds

5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile
CID 167259437
[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(3-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259889
[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259851
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-7-(2-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156756163
3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide
CID 167259940
4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide
CID 167259717
2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indole-7-carboxamide
CID 156756160
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
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 170692499
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-(5-aminopentyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259193
N-[3-[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]cyclobutyl]acetamide
CID 156756141
5-[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]-3,3-difluoro-1H-indol-2-one
CID 170692523

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile?
The IUPAC name of 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile (CID 167259213) is 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile.
What is the SMILES notation for 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile?
The canonical SMILES for 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccccc5C#N)c4n3CC3CC3C)n(C)c12.
What is the InChIKey of 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile?
The InChIKey is IILQDWBQNGPGBR-WTLSSTKZSA-N. The full InChI is InChI=1S/C37H38N6O2/c1-21-13-26(21)20-43-32(15-22-8-6-10-29(34(22)43)28-9-5-4-7-23(28)18-38)36-40-31-14-25(16-33(45-3)35(31)41(36)2)37(44)42-19-24-11-12-27(42)17-30(24)39/h4-10,14-16,21,24,26-27,30H,11-13,17,19-20,39H2,1-3H3/t21?,24-,26?,27-,30+/m1/s1.
What are the key properties of 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile?
2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile has a molecular weight of 598.75 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2-methylcyclopropyl)methyl]indol-7-yl]benzonitrile is sourced from PubChem (CID 167259213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).