[(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C25H26N6O — CID 118127415

IUPAC[(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(C)c(C)cc3n2C)N(C(=O)c2cc(C)ccc2-n2nccn2)C1
InChIInChI=1S/C25H26N6O/c1-15-6-7-21(31-26-8-9-27-31)19(10-15)25(32)30-14-16(2)11-23(30)24-28-20-12-17(3)18(4)13-22(20)29(24)5/h6-10,12-13,23H,2,11,14H2,1,3-5H3/t23-/m0/s1
InChIKeyMZQFVQWLLHBODC-QHCPKHFHSA-N
MW426.52 g/mol
LogP4.22
Rot. Bonds3

About [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127415) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127415
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name[(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(C)c(C)cc3n2C)N(C(=O)c2cc(C)ccc2-n2nccn2)C1
InChIInChI=1S/C25H26N6O/c1-15-6-7-21(31-26-8-9-27-31)19(10-15)25(32)30-14-16(2)11-23(30)24-28-20-12-17(3)18(4)13-22(20)29(24)5/h6-10,12-13,23H,2,11,14H2,1,3-5H3/t23-/m0/s1
InChIKeyMZQFVQWLLHBODC-QHCPKHFHSA-N
XLogP4.22
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118127429
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127838
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[2-(hydroxymethyl)-2,4-dihydro-1,3-oxazin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151924765
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
CID 134279335
[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134279400
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127611
[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127441
5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137137554
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118127415) is [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3cc(C)c(C)cc3n2C)N(C(=O)c2cc(C)ccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MZQFVQWLLHBODC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N6O/c1-15-6-7-21(31-26-8-9-27-31)19(10-15)25(32)30-14-16(2)11-23(30)24-28-20-12-17(3)18(4)13-22(20)29(24)5/h6-10,12-13,23H,2,11,14H2,1,3-5H3/t23-/m0/s1.
What are the key properties of [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 426.52 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylidene-2-(1,5,6-trimethylbenzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).