2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide

C18H22N4O2 — CID 97311343

IUPAC2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
SMILESCC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCc1ccnn1C
InChIInChI=1S/C18H22N4O2/c1-13(23)22-10-8-14-5-3-4-6-16(14)17(22)11-18(24)19-12-15-7-9-20-21(15)2/h3-7,9,17H,8,10-12H2,1-2H3,(H,19,24)/t17-/m0/s1
InChIKeyJNAHMORUZXBJLI-KRWDZBQOSA-N
MW326.40 g/mol
LogP1.57
Rot. Bonds4

About 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide

2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide (PubChem CID 97311343) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
PubChem CID97311343
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
SMILESCC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCc1ccnn1C
InChIInChI=1S/C18H22N4O2/c1-13(23)22-10-8-14-5-3-4-6-16(14)17(22)11-18(24)19-12-15-7-9-20-21(15)2/h3-7,9,17H,8,10-12H2,1-2H3,(H,19,24)/t17-/m0/s1
InChIKeyJNAHMORUZXBJLI-KRWDZBQOSA-N
XLogP1.57
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide with MolForge

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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-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120832144
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-methyl-2-morpholin-4-ylpropyl)acetamide
CID 55428258
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-methyl-2-morpholin-4-ylbutyl)acetamide
CID 55519086
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
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 95230355
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 134049097
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 112806755

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide (CID 97311343) is 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide is CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCc1ccnn1C.
What is the InChIKey of 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide?
The InChIKey is JNAHMORUZXBJLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13(23)22-10-8-14-5-3-4-6-16(14)17(22)11-18(24)19-12-15-7-9-20-21(15)2/h3-7,9,17H,8,10-12H2,1-2H3,(H,19,24)/t17-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide?
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide has a molecular weight of 326.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 97311343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).