N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide

C17H19N5O — CID 70747961

IUPACN-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
SMILESCN(Cc1cccc2cnccc12)C(=O)CCCn1cncn1
InChIInChI=1S/C17H19N5O/c1-21(17(23)6-3-9-22-13-19-12-20-22)11-15-5-2-4-14-10-18-8-7-16(14)15/h2,4-5,7-8,10,12-13H,3,6,9,11H2,1H3
InChIKeyNYARHTCKWUWEEE-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.27
Rot. Bonds6

About N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide

N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 70747961) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID70747961
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
SMILESCN(Cc1cccc2cnccc12)C(=O)CCCn1cncn1
InChIInChI=1S/C17H19N5O/c1-21(17(23)6-3-9-22-13-19-12-20-22)11-15-5-2-4-14-10-18-8-7-16(14)15/h2,4-5,7-8,10,12-13H,3,6,9,11H2,1H3
InChIKeyNYARHTCKWUWEEE-UHFFFAOYSA-N
XLogP2.27
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
CID 131927016
N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 118793681
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
CID 56909896
N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 56744886
4-hydroxy-N-methyl-N-(naphthalen-1-ylmethyl)butanamide
CID 115163076
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 91773741
N-(isoquinolin-5-ylmethyl)-N-methylmethanesulfonamide
CID 131936529
6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide
CID 70722014
N-(isoquinolin-5-ylmethyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 70721639
N-[(4-hydroxyphenyl)methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 54913567
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
CID 70763275
N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 50955019

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide (CID 70747961) is N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide is CN(Cc1cccc2cnccc12)C(=O)CCCn1cncn1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is NYARHTCKWUWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-21(17(23)6-3-9-22-13-19-12-20-22)11-15-5-2-4-14-10-18-8-7-16(14)15/h2,4-5,7-8,10,12-13H,3,6,9,11H2,1H3.
What are the key properties of N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide?
N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 309.37 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 70747961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).