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

C19H21N3O — CID 108861210

IUPAC(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\N1CCc2ccccc2C1
InChIInChI=1S/C19H21N3O/c1-3-10-22(11-4-2)19(23)18(13-20)15-21-12-9-16-7-5-6-8-17(16)14-21/h3-8,15H,1-2,9-12,14H2/b18-15-
InChIKeyONHNTVLHYHLPRN-SDXDJHTJSA-N
MW307.40 g/mol
LogP2.65
Rot. Bonds6

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

(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide (PubChem CID 108861210) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide
PubChem CID108861210
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\N1CCc2ccccc2C1
InChIInChI=1S/C19H21N3O/c1-3-10-22(11-4-2)19(23)18(13-20)15-21-12-9-16-7-5-6-8-17(16)14-21/h3-8,15H,1-2,9-12,14H2/b18-15-
InChIKeyONHNTVLHYHLPRN-SDXDJHTJSA-N
XLogP2.65
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-propylprop-2-enamide
CID 108820341
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861269
(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-(3-ethoxypropyl)prop-2-enamide
CID 108834108
(Z)-2-cyano-3-(2-hydroxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861125
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839317
(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
CID 108856783
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-3-carboxamide
CID 84571048
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861360
(Z)-2-cyano-3-(2,6-dimethylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861312
butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
CID 108856037
2-(2-methylprop-1-enyl)-3,4-dihydro-1H-isoquinoline
CID 165368262

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide (CID 108861210) is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide is C=CCN(CC=C)C(=O)/C(C#N)=C\N1CCc2ccccc2C1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide?
The InChIKey is ONHNTVLHYHLPRN-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-10-22(11-4-2)19(23)18(13-20)15-21-12-9-16-7-5-6-8-17(16)14-21/h3-8,15H,1-2,9-12,14H2/b18-15-.
What are the key properties of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)prop-2-enamide has a molecular weight of 307.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 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,N-bis(prop-2-enyl)prop-2-enamide is sourced from PubChem (CID 108861210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).