3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide

C16H19N3O2 — CID 131927016

IUPAC3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
SMILESCC(=O)NCCC(=O)N(C)Cc1cccc2cnccc12
InChIInChI=1S/C16H19N3O2/c1-12(20)18-9-7-16(21)19(2)11-14-5-3-4-13-10-17-8-6-15(13)14/h3-6,8,10H,7,9,11H2,1-2H3,(H,18,20)
InChIKeyQVTYIJOYOSRVOA-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.72
Rot. Bonds5

About 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide

3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide (PubChem CID 131927016) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
PubChem CID131927016
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
SMILESCC(=O)NCCC(=O)N(C)Cc1cccc2cnccc12
InChIInChI=1S/C16H19N3O2/c1-12(20)18-9-7-16(21)19(2)11-14-5-3-4-13-10-17-8-6-15(13)14/h3-6,8,10H,7,9,11H2,1-2H3,(H,18,20)
InChIKeyQVTYIJOYOSRVOA-UHFFFAOYSA-N
XLogP1.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70747961
6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide
CID 70722014
(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 126450614
N-(isoquinolin-5-ylmethyl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 70773424
N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 56744886
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
CID 70763275
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 91773741
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
CID 56909896
N-(isoquinolin-5-ylmethyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 70721639
N-(isoquinolin-5-ylmethyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
CID 56879074
2-isoquinolin-5-ylacetamide
CID 68785768
N-(isoquinolin-5-ylmethyl)-N-methylmethanesulfonamide
CID 131936529

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide?
The IUPAC name of 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide (CID 131927016) is 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide is CC(=O)NCCC(=O)N(C)Cc1cccc2cnccc12.
What is the InChIKey of 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide?
The InChIKey is QVTYIJOYOSRVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(20)18-9-7-16(21)19(2)11-14-5-3-4-13-10-17-8-6-15(13)14/h3-6,8,10H,7,9,11H2,1-2H3,(H,18,20).
What are the key properties of 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide?
3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide has a molecular weight of 285.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 131927016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).