[(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

C35H36ClN5O3 — CID 167259889

IUPAC[(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
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccc(O)c(Cl)c5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H36ClN5O3/c1-39-33-28(13-23(15-31(33)44-2)35(43)40-18-22-8-10-24(40)16-27(22)37)38-34(39)29-14-21-4-3-5-25(20-9-11-30(42)26(36)12-20)32(21)41(29)17-19-6-7-19/h3-5,9,11-15,19,22,24,27,42H,6-8,10,16-18,37H2,1-2H3/t22-,24-,27+/m1/s1
InChIKeyFBGNFYYRMFYBGV-GYZWWNDVSA-N
MW610.16 g/mol
LogP6.59
Rot. Bonds6

About [(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

[(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 (PubChem CID 167259889) has the molecular formula C35H36ClN5O3 and a molecular weight of 610.16 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167259889
Molecular FormulaC35H36ClN5O3
Molecular Weight610.16 g/mol
Exact Mass609.25
IUPAC Name[(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
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccc(O)c(Cl)c5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H36ClN5O3/c1-39-33-28(13-23(15-31(33)44-2)35(43)40-18-22-8-10-24(40)16-27(22)37)38-34(39)29-14-21-4-3-5-25(20-9-11-30(42)26(36)12-20)32(21)41(29)17-19-6-7-19/h3-5,9,11-15,19,22,24,27,42H,6-8,10,16-18,37H2,1-2H3/t22-,24-,27+/m1/s1
InChIKeyFBGNFYYRMFYBGV-GYZWWNDVSA-N
XLogP6.59
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

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,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
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
[(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
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,5R,8R)-8-amino-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-7-[4-hydroxy-3-(hydroxymethyl)phenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167260248
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
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
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)-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
[(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
[2-[7-(2-chloro-4-hydroxyphenyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-ethylpiperidin-1-yl]methanone
CID 174030152

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccc(O)c(Cl)c5)c4n3CC3CC3)n(C)c12.
What is the InChIKey of [(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?
The InChIKey is FBGNFYYRMFYBGV-GYZWWNDVSA-N. The full InChI is InChI=1S/C35H36ClN5O3/c1-39-33-28(13-23(15-31(33)44-2)35(43)40-18-22-8-10-24(40)16-27(22)37)38-34(39)29-14-21-4-3-5-25(20-9-11-30(42)26(36)12-20)32(21)41(29)17-19-6-7-19/h3-5,9,11-15,19,22,24,27,42H,6-8,10,16-18,37H2,1-2H3/t22-,24-,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.16 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167259889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).