N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide

C21H30N6O — CID 119850016

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCC(C)(CNC(=O)c1cn(C2CCNCC2)nn1)N1CCc2ccccc2C1
InChIInChI=1S/C21H30N6O/c1-21(2,26-12-9-16-5-3-4-6-17(16)13-26)15-23-20(28)19-14-27(25-24-19)18-7-10-22-11-8-18/h3-6,14,18,22H,7-13,15H2,1-2H3,(H,23,28)
InChIKeyJTJCJKOPSNKPRQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.77
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119850016) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119850016
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCC(C)(CNC(=O)c1cn(C2CCNCC2)nn1)N1CCc2ccccc2C1
InChIInChI=1S/C21H30N6O/c1-21(2,26-12-9-16-5-3-4-6-17(16)13-26)15-23-20(28)19-14-27(25-24-19)18-7-10-22-11-8-18/h3-6,14,18,22H,7-13,15H2,1-2H3,(H,23,28)
InChIKeyJTJCJKOPSNKPRQ-UHFFFAOYSA-N
XLogP1.77
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-2-morpholin-4-ylpropyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119830188
methyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283122
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119771408
1-piperidin-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119727343
ethyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283121
N-[2-[benzyl(methyl)amino]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119862234
1-piperidin-4-yl-N-prop-2-ynyltriazole-4-carboxamide
CID 63283381
N-(2-acetamidoethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283255
N-(2-phenylpropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709312
1-piperidin-4-yl-N-(2H-tetrazol-5-ylmethyl)triazole-4-carboxamide
CID 63284483
N-[3-[benzyl(methyl)amino]propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119835652
N-(2-hydroxy-4,4-dimethylpentyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119793062

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119850016) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide is CC(C)(CNC(=O)c1cn(C2CCNCC2)nn1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is JTJCJKOPSNKPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-21(2,26-12-9-16-5-3-4-6-17(16)13-26)15-23-20(28)19-14-27(25-24-19)18-7-10-22-11-8-18/h3-6,14,18,22H,7-13,15H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119850016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).