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

C16H19N3O — CID 108820341

IUPAC(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\N1CCc2ccccc2C1
InChIInChI=1S/C16H19N3O/c1-2-8-18-16(20)15(10-17)12-19-9-7-13-5-3-4-6-14(13)11-19/h3-6,12H,2,7-9,11H2,1H3,(H,18,20)/b15-12-
InChIKeyYUIBLDQNAIKALF-QINSGFPZSA-N
MW269.35 g/mol
LogP1.98
Rot. Bonds4

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

(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide (PubChem CID 108820341) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide
PubChem CID108820341
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\N1CCc2ccccc2C1
InChIInChI=1S/C16H19N3O/c1-2-8-18-16(20)15(10-17)12-19-9-7-13-5-3-4-6-14(13)11-19/h3-6,12H,2,7-9,11H2,1H3,(H,18,20)/b15-12-
InChIKeyYUIBLDQNAIKALF-QINSGFPZSA-N
XLogP1.98
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.98
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)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide
CID 108834108
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863075
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839317
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide
CID 108858648
butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
CID 108856037
(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
CID 108856783
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861210
methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide (CID 108820341) is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\N1CCc2ccccc2C1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide?
The InChIKey is YUIBLDQNAIKALF-QINSGFPZSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-8-18-16(20)15(10-17)12-19-9-7-13-5-3-4-6-14(13)11-19/h3-6,12H,2,7-9,11H2,1H3,(H,18,20)/b15-12-.
What are the key properties of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide?
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide has a molecular weight of 269.35 g/mol, XLogP of 1.98, 4 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-propylprop-2-enamide is sourced from PubChem (CID 108820341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).