[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H20N6O2 — CID 118128275

IUPAC[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC=C1CC(c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H20N6O2/c1-14-11-20(21-25-17-8-7-15(30-2)12-18(17)26-21)27(13-14)22(29)16-5-3-4-6-19(16)28-23-9-10-24-28/h3-10,12,20H,1,11,13H2,2H3,(H,25,26)
InChIKeySLKDBHCQGPYVFB-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.30
Rot. Bonds4

About [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118128275) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118128275
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC=C1CC(c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H20N6O2/c1-14-11-20(21-25-17-8-7-15(30-2)12-18(17)26-21)27(13-14)22(29)16-5-3-4-6-19(16)28-23-9-10-24-28/h3-10,12,20H,1,11,13H2,2H3,(H,25,26)
InChIKeySLKDBHCQGPYVFB-UHFFFAOYSA-N
XLogP3.30
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127838
[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)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
CID 118127860
tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 118128350
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone
CID 170441892
[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
CID 118127984
[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127441
2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-1-carboximidamide
CID 175069852
[2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-2-(3-methylphenyl)phenyl]methanone
CID 118128109
[(2S)-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118127106
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623

Frequently Asked Questions

What is the IUPAC name of [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118128275) is [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C=C1CC(c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SLKDBHCQGPYVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-11-20(21-25-17-8-7-15(30-2)12-18(17)26-21)27(13-14)22(29)16-5-3-4-6-19(16)28-23-9-10-24-28/h3-10,12,20H,1,11,13H2,2H3,(H,25,26).
What are the key properties of [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 400.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118128275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).