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

C18H21N3O2 — CID 108839317

IUPAC(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N1CCc2ccccc2C1)C(=O)NCC1CCCO1
InChIInChI=1S/C18H21N3O2/c19-10-16(18(22)20-11-17-6-3-9-23-17)13-21-8-7-14-4-1-2-5-15(14)12-21/h1-2,4-5,13,17H,3,6-9,11-12H2,(H,20,22)/b16-13-
InChIKeyFFFCGOZLCAXDRG-SSZFMOIBSA-N
MW311.38 g/mol
LogP1.75
Rot. Bonds4

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

(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 108839317) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID108839317
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N1CCc2ccccc2C1)C(=O)NCC1CCCO1
InChIInChI=1S/C18H21N3O2/c19-10-16(18(22)20-11-17-6-3-9-23-17)13-21-8-7-14-4-1-2-5-15(14)12-21/h1-2,4-5,13,17H,3,6-9,11-12H2,(H,20,22)/b16-13-
InChIKeyFFFCGOZLCAXDRG-SSZFMOIBSA-N
XLogP1.75
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.75
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'}

Analyze (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839392
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide
CID 108820341
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863075
methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108839490
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623
(Z)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 51362040
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 108839317) is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is N#C/C(=C/N1CCc2ccccc2C1)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is FFFCGOZLCAXDRG-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H21N3O2/c19-10-16(18(22)20-11-17-6-3-9-23-17)13-21-8-7-14-4-1-2-5-15(14)12-21/h1-2,4-5,13,17H,3,6-9,11-12H2,(H,20,22)/b16-13-.
What are the key properties of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 311.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108839317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).