(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide

C21H19N3O2 — CID 108856783

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H19N3O2/c1-15(25)17-7-4-8-20(11-17)23-21(26)19(12-22)14-24-10-9-16-5-2-3-6-18(16)13-24/h2-8,11,14H,9-10,13H2,1H3,(H,23,26)/b19-14-
InChIKeyJTMGHCIWGFKICS-RGEXLXHISA-N
MW345.40 g/mol
LogP3.29
Rot. Bonds4

About (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide

(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide (PubChem CID 108856783) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
PubChem CID108856783
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H19N3O2/c1-15(25)17-7-4-8-20(11-17)23-21(26)19(12-22)14-24-10-9-16-5-2-3-6-18(16)13-24/h2-8,11,14H,9-10,13H2,1H3,(H,23,26)/b19-14-
InChIKeyJTMGHCIWGFKICS-RGEXLXHISA-N
XLogP3.29
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide
CID 108858648
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide
CID 108820341
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,6-dimethylpiperidin-1-yl)prop-2-enamide
CID 108856777
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide (CID 108856783) is (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCc3ccccc3C2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide?
The InChIKey is JTMGHCIWGFKICS-RGEXLXHISA-N. The full InChI is InChI=1S/C21H19N3O2/c1-15(25)17-7-4-8-20(11-17)23-21(26)19(12-22)14-24-10-9-16-5-2-3-6-18(16)13-24/h2-8,11,14H,9-10,13H2,1H3,(H,23,26)/b19-14-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide has a molecular weight of 345.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide is sourced from PubChem (CID 108856783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).