N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide

C22H31N5O — CID 154748287

IUPACN-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(C(C)C)C2
InChIInChI=1S/C22H31N5O/c1-15(2)26-13-12-19-17(14-26)8-7-11-20(19)27-16(3)21(24-25-27)22(28)23-18-9-5-4-6-10-18/h7-8,11,15,18H,4-6,9-10,12-14H2,1-3H3,(H,23,28)
InChIKeyWWLNKUDFNCWCAF-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.40
Rot. Bonds4

About N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide

N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide (PubChem CID 154748287) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
PubChem CID154748287
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(C(C)C)C2
InChIInChI=1S/C22H31N5O/c1-15(2)26-13-12-19-17(14-26)8-7-11-20(19)27-16(3)21(24-25-27)22(28)23-18-9-5-4-6-10-18/h7-8,11,15,18H,4-6,9-10,12-14H2,1-3H3,(H,23,28)
InChIKeyWWLNKUDFNCWCAF-UHFFFAOYSA-N
XLogP3.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
CID 95299800
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
CID 95618110
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
1-(5-chloro-2-methylphenyl)-N-cyclopentyl-5-methyltriazole-4-carboxamide
CID 44782567
N-cycloheptyl-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858317
1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide
CID 95617702
1-(5-chloro-2-methoxyphenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 46857957
cis-(1S,3R)-3-[(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676308
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide
CID 56804417
N-cyclohexyl-4-(4-propan-2-ylpiperazin-1-yl)phthalazine-1-carboxamide
CID 42878324
N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 136554099

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The IUPAC name of N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide (CID 154748287) is N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The canonical SMILES for N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide is Cc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(C(C)C)C2.
What is the InChIKey of N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The InChIKey is WWLNKUDFNCWCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-15(2)26-13-12-19-17(14-26)8-7-11-20(19)27-16(3)21(24-25-27)22(28)23-18-9-5-4-6-10-18/h7-8,11,15,18H,4-6,9-10,12-14H2,1-3H3,(H,23,28).
What are the key properties of N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 154748287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).