[(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone

C26H30N6O3 — CID 118127074

IUPAC[(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3cc(C)c(C)cc3-n3nccn3)n(C)c2cc1OC
InChIInChI=1S/C26H30N6O3/c1-16-12-18(20(13-17(16)2)32-27-9-10-28-32)24(33)31-11-7-8-26(31,3)25-29-19-14-22(34-5)23(35-6)15-21(19)30(25)4/h9-10,12-15H,7-8,11H2,1-6H3/t26-/m0/s1
InChIKeySEMGRFYXHCNTNR-SANMLTNESA-N
MW474.57 g/mol
LogP3.94
Rot. Bonds5

About [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127074) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127074
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name[(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3cc(C)c(C)cc3-n3nccn3)n(C)c2cc1OC
InChIInChI=1S/C26H30N6O3/c1-16-12-18(20(13-17(16)2)32-27-9-10-28-32)24(33)31-11-7-8-26(31,3)25-29-19-14-22(34-5)23(35-6)15-21(19)30(25)4/h9-10,12-15H,7-8,11H2,1-6H3/t26-/m0/s1
InChIKeySEMGRFYXHCNTNR-SANMLTNESA-N
XLogP3.94
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(5-chloro-1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118128239
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127043
[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate
CID 170190296
[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127299
[(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone
CID 118127579
4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride
CID 170985353
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
CID 118127099
5,6-dimethoxy-1,2-dimethylbenzimidazole
CID 67341482
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127256
[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-4-(3-methylphenyl)pyrimidin-5-yl]methanone
CID 118127942
3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile
CID 118127712
[(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118127415

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (CID 118127074) is [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is COc1cc2nc([C@]3(C)CCCN3C(=O)c3cc(C)c(C)cc3-n3nccn3)n(C)c2cc1OC.
What is the InChIKey of [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SEMGRFYXHCNTNR-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16-12-18(20(13-17(16)2)32-27-9-10-28-32)24(33)31-11-7-8-26(31,3)25-29-19-14-22(34-5)23(35-6)15-21(19)30(25)4/h9-10,12-15H,7-8,11H2,1-6H3/t26-/m0/s1.
What are the key properties of [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 474.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).