(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate

C21H18N2O4 — CID 134012444

IUPAC(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
SMILESCOc1cc(C#N)ccc1OC(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C21H18N2O4/c1-14(24)23-10-9-16-5-3-4-6-17(16)18(23)12-21(25)27-19-8-7-15(13-22)11-20(19)26-2/h3-11,18H,12H2,1-2H3
InChIKeyNZYXVYKNBRWWLU-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.44
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate

(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate (PubChem CID 134012444) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
PubChem CID134012444
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
SMILESCOc1cc(C#N)ccc1OC(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C21H18N2O4/c1-14(24)23-10-9-16-5-3-4-6-17(16)18(23)12-21(25)27-19-8-7-15(13-22)11-20(19)26-2/h3-11,18H,12H2,1-2H3
InChIKeyNZYXVYKNBRWWLU-UHFFFAOYSA-N
XLogP3.44
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
(4-cyano-2-methoxyphenyl) 2-(3,4-difluorophenyl)sulfanylacetate
CID 22830348
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide
CID 134053909
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate
CID 60568736
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 11927706
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate (CID 134012444) is (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate is COc1cc(C#N)ccc1OC(=O)CC1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The InChIKey is NZYXVYKNBRWWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-14(24)23-10-9-16-5-3-4-6-17(16)18(23)12-21(25)27-19-8-7-15(13-22)11-20(19)26-2/h3-11,18H,12H2,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate has a molecular weight of 362.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 134012444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).