(2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone

C22H23N3O — CID 166219485

IUPAC(2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCN(c3cncc4ccccc34)CC2)c1
InChIInChI=1S/C22H23N3O/c1-16-7-8-17(2)20(13-16)22(26)25-11-9-24(10-12-25)21-15-23-14-18-5-3-4-6-19(18)21/h3-8,13-15H,9-12H2,1-2H3
InChIKeyYXUBMYOZQJVFJP-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.81
Rot. Bonds2

About (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone

(2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone (PubChem CID 166219485) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone
PubChem CID166219485
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCN(c3cncc4ccccc34)CC2)c1
InChIInChI=1S/C22H23N3O/c1-16-7-8-17(2)20(13-16)22(26)25-11-9-24(10-12-25)21-15-23-14-18-5-3-4-6-19(18)21/h3-8,13-15H,9-12H2,1-2H3
InChIKeyYXUBMYOZQJVFJP-UHFFFAOYSA-N
XLogP3.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 166184115
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7540355
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702820
(2,5-dimethylphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699516
(2,5-dimethylphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121053805
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7539555
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
6-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66849794
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone (CID 166219485) is (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone is Cc1ccc(C)c(C(=O)N2CCN(c3cncc4ccccc34)CC2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone?
The InChIKey is YXUBMYOZQJVFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-16-7-8-17(2)20(13-16)22(26)25-11-9-24(10-12-25)21-15-23-14-18-5-3-4-6-19(18)21/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone?
(2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone has a molecular weight of 345.45 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166219485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).