4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide

C21H22N4O — CID 166184115

IUPAC4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3cncc4ccccc34)CC2)c1
InChIInChI=1S/C21H22N4O/c1-16-5-4-7-18(13-16)23-21(26)25-11-9-24(10-12-25)20-15-22-14-17-6-2-3-8-19(17)20/h2-8,13-15H,9-12H2,1H3,(H,23,26)
InChIKeySRLNSLDIMJKJMB-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.90
Rot. Bonds2

About 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide

4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 166184115) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID166184115
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3cncc4ccccc34)CC2)c1
InChIInChI=1S/C21H22N4O/c1-16-5-4-7-18(13-16)23-21(26)25-11-9-24(10-12-25)20-15-22-14-17-6-2-3-8-19(17)20/h2-8,13-15H,9-12H2,1H3,(H,23,26)
InChIKeySRLNSLDIMJKJMB-UHFFFAOYSA-N
XLogP3.90
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dimethylphenyl)-(4-isoquinolin-4-ylpiperazin-1-yl)methanone
CID 166219485
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111246
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 851976
2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119183557
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
4-(2-methylbutan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 130320192
4-(2,4-dimethylphenyl)-N-(3-iodophenyl)piperazine-1-carboxamide
CID 3768941
4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 71980948

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide (CID 166184115) is 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3cncc4ccccc34)CC2)c1.
What is the InChIKey of 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is SRLNSLDIMJKJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-16-5-4-7-18(13-16)23-21(26)25-11-9-24(10-12-25)20-15-22-14-17-6-2-3-8-19(17)20/h2-8,13-15H,9-12H2,1H3,(H,23,26).
What are the key properties of 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide?
4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 166184115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).