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

C20H19N3O — CID 108858648

IUPAC(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H19N3O/c1-15-5-4-8-19(11-15)22-20(24)18(12-21)14-23-10-9-16-6-2-3-7-17(16)13-23/h2-8,11,14H,9-10,13H2,1H3,(H,22,24)/b18-14-
InChIKeyHSTHKNTZJOQMRE-JXAWBTAJSA-N
MW317.39 g/mol
LogP3.40
Rot. Bonds3

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

(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858648) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858648
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H19N3O/c1-15-5-4-8-19(11-15)22-20(24)18(12-21)14-23-10-9-16-6-2-3-7-17(16)13-23/h2-8,11,14H,9-10,13H2,1H3,(H,22,24)/b18-14-
InChIKeyHSTHKNTZJOQMRE-JXAWBTAJSA-N
XLogP3.40
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
CID 108856783
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108858500
(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-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
CID 108856037
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide
CID 108834108
(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124624476
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863075

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide (CID 108858648) is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\N2CCc3ccccc3C2)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is HSTHKNTZJOQMRE-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H19N3O/c1-15-5-4-8-19(11-15)22-20(24)18(12-21)14-23-10-9-16-6-2-3-7-17(16)13-23/h2-8,11,14H,9-10,13H2,1H3,(H,22,24)/b18-14-.
What are the key properties of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 317.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).