2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile

C24H27N3 — CID 146365216

IUPAC2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile
SMILESC=CCCC1=C2C(=CCC1)NC(C(=C)/C=C\C=C/C)CC2C=C(C#N)C#N
InChIInChI=1S/C24H27N3/c1-4-6-8-10-18(3)23-15-21(14-19(16-25)17-26)24-20(11-7-5-2)12-9-13-22(24)27-23/h4-6,8,10,13-14,21,23,27H,2-3,7,9,11-12,15H2,1H3/b6-4-,10-8-
InChIKeyOQEBTBBMLPQWOT-GKXDXITGSA-N
MW357.50 g/mol
LogP5.57
Rot. Bonds7

About 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile

2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile (PubChem CID 146365216) has the molecular formula C24H27N3 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile
PubChem CID146365216
Molecular FormulaC24H27N3
Molecular Weight357.50 g/mol
Exact Mass357.22
IUPAC Name2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile
SMILESC=CCCC1=C2C(=CCC1)NC(C(=C)/C=C\C=C/C)CC2C=C(C#N)C#N
InChIInChI=1S/C24H27N3/c1-4-6-8-10-18(3)23-15-21(14-19(16-25)17-26)24-20(11-7-5-2)12-9-13-22(24)27-23/h4-6,8,10,13-14,21,23,27H,2-3,7,9,11-12,15H2,1H3/b6-4-,10-8-
InChIKeyOQEBTBBMLPQWOT-GKXDXITGSA-N
XLogP5.57
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

Hexahydroquinoline-3-carbonitrile
CID 129765083
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-(difluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
CID 89085524
5-fluoro-2-[1-(6-methylpiperidin-3-yl)ethylidene]-1H-pyridine
CID 123278977
2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile
CID 170632541
2-[3-(2-Ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 15918514
6-Methyl-1,2,3,4,4a,8a-hexahydroquinolin-5-amine
CID 22967243
1,2,3,4,4a,5-Hexahydroquinoline;methanamine
CID 67684576
1,6,7,8,9,9a,10,10a-Octahydropyrido[2,3-g]quinoline
CID 67926141
1,2,3,6,7,8,9,9a,10,10a-Decahydropyrido[2,3-g]quinoline;hydrochloride
CID 67926143
1,6,7,8,9,9a,10,10a-Octahydropyrido[2,3-g]quinoline;hydrochloride
CID 67926156
4-[(2R)-4-cyclohexa-2,4-dien-1-yl-5-methyl-2,3-dihydro-1H-pyrrol-2-yl]piperidine
CID 68084345
1,2,3,4,4a,5-Hexahydroquinoline-4-carbonitrile
CID 68518831

Frequently Asked Questions

What is the IUPAC name of 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile (CID 146365216) is 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile is C=CCCC1=C2C(=CCC1)NC(C(=C)/C=C\C=C/C)CC2C=C(C#N)C#N.
What is the InChIKey of 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile?
The InChIKey is OQEBTBBMLPQWOT-GKXDXITGSA-N. The full InChI is InChI=1S/C24H27N3/c1-4-6-8-10-18(3)23-15-21(14-19(16-25)17-26)24-20(11-7-5-2)12-9-13-22(24)27-23/h4-6,8,10,13-14,21,23,27H,2-3,7,9,11-12,15H2,1H3/b6-4-,10-8-.
What are the key properties of 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile?
2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile has a molecular weight of 357.50 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 146365216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).