2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C21H26N2O2 — CID 29261700

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H26N2O2/c1-16(24)23-14-12-18-9-5-6-10-19(18)20(23)15-21(25)22-13-11-17-7-3-2-4-8-17/h5-7,9-10,12,14,20H,2-4,8,11,13,15H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyCLAVKQHUYZUGBW-FQEVSTJZSA-N
MW338.45 g/mol
LogP3.96
Rot. Bonds5

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 29261700) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID29261700
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H26N2O2/c1-16(24)23-14-12-18-9-5-6-10-19(18)20(23)15-21(25)22-13-11-17-7-3-2-4-8-17/h5-7,9-10,12,14,20H,2-4,8,11,13,15H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyCLAVKQHUYZUGBW-FQEVSTJZSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 8529460
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 166216312
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-quinolin-8-ylethyl)acetamide
CID 51930335
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9081455
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide
CID 51938149
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 51925291
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 51238652

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 29261700) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is CLAVKQHUYZUGBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16(24)23-14-12-18-9-5-6-10-19(18)20(23)15-21(25)22-13-11-17-7-3-2-4-8-17/h5-7,9-10,12,14,20H,2-4,8,11,13,15H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 338.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 29261700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).