N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide

C18H21N5O2 — CID 111695865

IUPACN-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CCC(C)O)nnn1-c1cccc2cnccc12
InChIInChI=1S/C18H21N5O2/c1-12(24)8-10-22(3)18(25)17-13(2)23(21-20-17)16-6-4-5-14-11-19-9-7-15(14)16/h4-7,9,11-12,24H,8,10H2,1-3H3
InChIKeyORMVRETXOAFXCX-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.97
Rot. Bonds5

About N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide

N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide (PubChem CID 111695865) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
PubChem CID111695865
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)CCC(C)O)nnn1-c1cccc2cnccc12
InChIInChI=1S/C18H21N5O2/c1-12(24)8-10-22(3)18(25)17-13(2)23(21-20-17)16-6-4-5-14-11-19-9-7-15(14)16/h4-7,9,11-12,24H,8,10H2,1-3H3
InChIKeyORMVRETXOAFXCX-UHFFFAOYSA-N
XLogP1.97
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide
CID 98914373
(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 119359362
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone
CID 166202199
[(3R)-3-aminopyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119411822
2-[1-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 120522017
[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119633171
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
CID 96539581
(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one
CID 97314089
1-isoquinolin-5-yl-5-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]triazole-4-carboxamide
CID 166221784
1,4-diazepan-1-yl-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119416900
3-[1-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 120536576

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide (CID 111695865) is N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)N(C)CCC(C)O)nnn1-c1cccc2cnccc12.
What is the InChIKey of N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is ORMVRETXOAFXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12(24)8-10-22(3)18(25)17-13(2)23(21-20-17)16-6-4-5-14-11-19-9-7-15(14)16/h4-7,9,11-12,24H,8,10H2,1-3H3.
What are the key properties of N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide?
N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-1-isoquinolin-5-yl-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 111695865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).