1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline

C20H21N — CID 145082671

IUPAC1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline
SMILESCC=CCC1CC(C)=CC=C1c1nccc2ccccc12
InChIInChI=1S/C20H21N/c1-3-4-7-17-14-15(2)10-11-19(17)20-18-9-6-5-8-16(18)12-13-21-20/h3-6,8-13,17H,7,14H2,1-2H3
InChIKeyJWAZBVUHIMDMAQ-UHFFFAOYSA-N
MW275.40 g/mol
LogP5.55
Rot. Bonds3

About 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline

1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline (PubChem CID 145082671) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline.

Molecular Properties

Compound Name1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline
PubChem CID145082671
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline
SMILESCC=CCC1CC(C)=CC=C1c1nccc2ccccc12
InChIInChI=1S/C20H21N/c1-3-4-7-17-14-15(2)10-11-19(17)20-18-9-6-5-8-16(18)12-13-21-20/h3-6,8-13,17H,7,14H2,1-2H3
InChIKeyJWAZBVUHIMDMAQ-UHFFFAOYSA-N
XLogP5.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline with MolForge

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Related Compounds

2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144782134
but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144787298
1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline
CID 142373858
1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline
CID 126591577
3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane
CID 145410492
formic acid;1-methylisoquinoline
CID 175196109
1-(1-methylimidazol-2-yl)isoquinoline
CID 69469686
2-(2-isoquinolin-1-yl-4,6-dimethylpyrimidin-5-yl)ethanamine
CID 63950493
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-(7-methyl-1H-indol-3-yl)isoquinoline
CID 118449722
(2-isoquinolin-1-ylpyrimidin-4-yl)methanamine
CID 63948055
1-(4-ethylphenyl)isoquinoline
CID 58184660

Frequently Asked Questions

What is the IUPAC name of 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline?
The IUPAC name of 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline (CID 145082671) is 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline.
What is the SMILES notation for 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline?
The canonical SMILES for 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline is CC=CCC1CC(C)=CC=C1c1nccc2ccccc12.
What is the InChIKey of 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline?
The InChIKey is JWAZBVUHIMDMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-3-4-7-17-14-15(2)10-11-19(17)20-18-9-6-5-8-16(18)12-13-21-20/h3-6,8-13,17H,7,14H2,1-2H3.
What are the key properties of 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline?
1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline has a molecular weight of 275.40 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline is sourced from PubChem (CID 145082671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).