2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide

C21H23N5O2 — CID 86909386

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C21H23N5O2/c1-15(27)25-13-10-16-6-2-3-7-17(16)18(25)14-21(28)22-11-9-20-24-23-19-8-4-5-12-26(19)20/h2-8,12,18H,9-11,13-14H2,1H3,(H,22,28)
InChIKeyYXWZGZPNRSRKHK-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.92
Rot. Bonds5

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide (PubChem CID 86909386) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
PubChem CID86909386
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C21H23N5O2/c1-15(27)25-13-10-16-6-2-3-7-17(16)18(25)14-21(28)22-11-9-20-24-23-19-8-4-5-12-26(19)20/h2-8,12,18H,9-11,13-14H2,1H3,(H,22,28)
InChIKeyYXWZGZPNRSRKHK-UHFFFAOYSA-N
XLogP1.92
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120832144
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 97311343
3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629916
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120943234
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
N-[2-oxo-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethyl]cyclopropanecarboxamide
CID 91947438
2-(methylamino)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 62638996
1-[[(1R,2S)-2-methylcyclopropyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 94167814

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide (CID 86909386) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)NCCc1nnc2ccccn12.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide?
The InChIKey is YXWZGZPNRSRKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15(27)25-13-10-16-6-2-3-7-17(16)18(25)14-21(28)22-11-9-20-24-23-19-8-4-5-12-26(19)20/h2-8,12,18H,9-11,13-14H2,1H3,(H,22,28).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide has a molecular weight of 377.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide is sourced from PubChem (CID 86909386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).