1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride

C19H25Cl2N7O — CID 119447508

IUPAC1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)NCCN2CCNCC2)nnn1-c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C19H23N7O.2ClH/c1-14-18(19(27)22-9-12-25-10-7-20-8-11-25)23-24-26(14)17-4-2-3-15-13-21-6-5-16(15)17;;/h2-6,13,20H,7-12H2,1H3,(H,22,27);2*1H
InChIKeyJZRUOVSOWBDCQV-UHFFFAOYSA-N
MW438.36 g/mol
LogP1.60
Rot. Bonds5

About 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride

1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride (PubChem CID 119447508) has the molecular formula C19H25Cl2N7O and a molecular weight of 438.36 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
PubChem CID119447508
Molecular FormulaC19H25Cl2N7O
Molecular Weight438.36 g/mol
Exact Mass437.15
IUPAC Name1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)NCCN2CCNCC2)nnn1-c1cccc2cnccc12.Cl.Cl
InChIInChI=1S/C19H23N7O.2ClH/c1-14-18(19(27)22-9-12-25-10-7-20-8-11-25)23-24-26(14)17-4-2-3-15-13-21-6-5-16(15)17;;/h2-6,13,20H,7-12H2,1H3,(H,22,27);2*1H
InChIKeyJZRUOVSOWBDCQV-UHFFFAOYSA-N
XLogP1.60
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119416900
1-isoquinolin-5-yl-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119427242
1-isoquinolin-5-yl-5-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]triazole-4-carboxamide
CID 166221784
5-methyl-N-(2-piperazin-1-ylethyl)-1-quinolin-6-yltriazole-4-carboxamide;dihydrochloride
CID 119445748
1-isoquinolin-5-yl-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
CID 120554698
1-(4-methoxyphenyl)-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445642
2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120522017
(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 119359362
N-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-1-isoquinolin-5-yl-5-methyltriazole-4-carboxamide
CID 167942714
5-methyl-N-(2-piperazin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119446433
[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119411822
1-isoquinolin-5-yl-5-methyl-N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]triazole-4-carboxamide
CID 86901378

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride?
The IUPAC name of 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride (CID 119447508) is 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)NCCN2CCNCC2)nnn1-c1cccc2cnccc12.Cl.Cl.
What is the InChIKey of 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride?
The InChIKey is JZRUOVSOWBDCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O.2ClH/c1-14-18(19(27)22-9-12-25-10-7-20-8-11-25)23-24-26(14)17-4-2-3-15-13-21-6-5-16(15)17;;/h2-6,13,20H,7-12H2,1H3,(H,22,27);2*1H.
What are the key properties of 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride?
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride has a molecular weight of 438.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119447508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).