4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide

C22H24N4O — CID 10067089

IUPAC4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3cccc4cnccc34)CC2)cc1C
InChIInChI=1S/C22H24N4O/c1-16-6-7-19(14-17(16)2)25-10-12-26(13-11-25)22(27)24-21-5-3-4-18-15-23-9-8-20(18)21/h3-9,14-15H,10-13H2,1-2H3,(H,24,27)
InChIKeySUVPKIXCVJJGMS-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.21
Rot. Bonds2

About 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide

4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide (PubChem CID 10067089) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
PubChem CID10067089
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3cccc4cnccc34)CC2)cc1C
InChIInChI=1S/C22H24N4O/c1-16-6-7-19(14-17(16)2)25-10-12-26(13-11-25)22(27)24-21-5-3-4-18-15-23-9-8-20(18)21/h3-9,14-15H,10-13H2,1-2H3,(H,24,27)
InChIKeySUVPKIXCVJJGMS-UHFFFAOYSA-N
XLogP4.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111604
4-(3-chloro-2-pyridinyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
CID 46182544
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
CID 2361774
N-isoquinolin-5-yl-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 97435446
4-(2,6-dimethyl-4-pyridinyl)-N-(1H-indazol-7-yl)piperazine-1-carboxamide
CID 72885121
N-[3-(butanoylamino)-2-methylphenyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 47750340
N-(5-acetamido-2-methylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86994575
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111620
4-(3-acetylphenyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113114157
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide (CID 10067089) is 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)Nc3cccc4cnccc34)CC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide?
The InChIKey is SUVPKIXCVJJGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-16-6-7-19(14-17(16)2)25-10-12-26(13-11-25)22(27)24-21-5-3-4-18-15-23-9-8-20(18)21/h3-9,14-15H,10-13H2,1-2H3,(H,24,27).
What are the key properties of 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide?
4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide is sourced from PubChem (CID 10067089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).