[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H22N6O — CID 118127429

IUPAC[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC=C1CC(c2nc3cc(C)c(C)cc3[nH]2)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C23H22N6O/c1-14-10-21(22-26-18-11-15(2)16(3)12-19(18)27-22)28(13-14)23(30)17-6-4-5-7-20(17)29-24-8-9-25-29/h4-9,11-12,21H,1,10,13H2,2-3H3,(H,26,27)
InChIKeyDLVLLKYWAYBERE-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.90
Rot. Bonds3

About [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127429) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118127429
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC=C1CC(c2nc3cc(C)c(C)cc3[nH]2)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C23H22N6O/c1-14-10-21(22-26-18-11-15(2)16(3)12-19(18)27-22)28(13-14)23(30)17-6-4-5-7-20(17)29-24-8-9-25-29/h4-9,11-12,21H,1,10,13H2,2-3H3,(H,26,27)
InChIKeyDLVLLKYWAYBERE-UHFFFAOYSA-N
XLogP3.90
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118127429) is [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C=C1CC(c2nc3cc(C)c(C)cc3[nH]2)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DLVLLKYWAYBERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-14-10-21(22-26-18-11-15(2)16(3)12-19(18)27-22)28(13-14)23(30)17-6-4-5-7-20(17)29-24-8-9-25-29/h4-9,11-12,21H,1,10,13H2,2-3H3,(H,26,27).
What are the key properties of [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 398.47 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).