N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide

C19H27N5O — CID 95299800

IUPACN-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)c1nnn(-c2cccc3c2CCN(CC)C3)c1C
InChIInChI=1S/C19H27N5O/c1-5-13(3)20-19(25)18-14(4)24(22-21-18)17-9-7-8-15-12-23(6-2)11-10-16(15)17/h7-9,13H,5-6,10-12H2,1-4H3,(H,20,25)/t13-/m1/s1
InChIKeyAHTDHHWHYWYSFY-CYBMUJFWSA-N
MW341.46 g/mol
LogP2.48
Rot. Bonds5

About N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide

N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide (PubChem CID 95299800) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
PubChem CID95299800
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC NameN-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)c1nnn(-c2cccc3c2CCN(CC)C3)c1C
InChIInChI=1S/C19H27N5O/c1-5-13(3)20-19(25)18-14(4)24(22-21-18)17-9-7-8-15-12-23(6-2)11-10-16(15)17/h7-9,13H,5-6,10-12H2,1-4H3,(H,20,25)/t13-/m1/s1
InChIKeyAHTDHHWHYWYSFY-CYBMUJFWSA-N
XLogP2.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide with MolForge

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Related Compounds

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
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154748287
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]methanone
CID 95331262
N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 136554099
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-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 95342890
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide
CID 56804396
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154740408
1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide
CID 56803924
N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 95340044

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide (CID 95299800) is N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide is CC[C@@H](C)NC(=O)c1nnn(-c2cccc3c2CCN(CC)C3)c1C.
What is the InChIKey of N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is AHTDHHWHYWYSFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27N5O/c1-5-13(3)20-19(25)18-14(4)24(22-21-18)17-9-7-8-15-12-23(6-2)11-10-16(15)17/h7-9,13H,5-6,10-12H2,1-4H3,(H,20,25)/t13-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide?
N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 95299800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).