[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone

C24H25ClN6O3 — CID 118127043

IUPAC[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCCC2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c(-n2nccn2)cc1OC
InChIInChI=1S/C24H25ClN6O3/c1-14-16(25)6-7-17-21(14)29-23(28-17)24(2)8-5-11-30(24)22(32)15-12-19(33-3)20(34-4)13-18(15)31-26-9-10-27-31/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,28,29)
InChIKeyPKKBSOLNDPYHKH-UHFFFAOYSA-N
MW480.96 g/mol
LogP4.27
Rot. Bonds5

About [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone

[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127043) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127043
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCCC2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c(-n2nccn2)cc1OC
InChIInChI=1S/C24H25ClN6O3/c1-14-16(25)6-7-17-21(14)29-23(28-17)24(2)8-5-11-30(24)22(32)15-12-19(33-3)20(34-4)13-18(15)31-26-9-10-27-31/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,28,29)
InChIKeyPKKBSOLNDPYHKH-UHFFFAOYSA-N
XLogP4.27
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone (CID 118127043) is [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone is COc1cc(C(=O)N2CCCC2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c(-n2nccn2)cc1OC.
What is the InChIKey of [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is PKKBSOLNDPYHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c1-14-16(25)6-7-17-21(14)29-23(28-17)24(2)8-5-11-30(24)22(32)15-12-19(33-3)20(34-4)13-18(15)31-26-9-10-27-31/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,28,29).
What are the key properties of [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone?
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 480.96 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).