1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline

C24H29N — CID 142373858

IUPAC1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline
SMILESCC=CC(C)(C(C)C)C1CC=C(C)C=C1c1nccc2ccccc12
InChIInChI=1S/C24H29N/c1-6-14-24(5,17(2)3)22-12-11-18(4)16-21(22)23-20-10-8-7-9-19(20)13-15-25-23/h6-11,13-17,22H,12H2,1-5H3
InChIKeyHLVNFSSGIWGRAF-UHFFFAOYSA-N
MW331.50 g/mol
LogP6.82
Rot. Bonds4

About 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline

1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline (PubChem CID 142373858) has the molecular formula C24H29N and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline
PubChem CID142373858
Molecular FormulaC24H29N
Molecular Weight331.50 g/mol
Exact Mass331.23
IUPAC Name1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline
SMILESCC=CC(C)(C(C)C)C1CC=C(C)C=C1c1nccc2ccccc12
InChIInChI=1S/C24H29N/c1-6-14-24(5,17(2)3)22-12-11-18(4)16-21(22)23-20-10-8-7-9-19(20)13-15-25-23/h6-11,13-17,22H,12H2,1-5H3
InChIKeyHLVNFSSGIWGRAF-UHFFFAOYSA-N
XLogP6.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline with MolForge

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Related Compounds

but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144787298
1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 145082671
2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144782134
2-(6-but-2-enyl-3-methylcyclohexa-1,3-dien-1-yl)pyridine;3-methylpentane
CID 142402961
1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline
CID 126591577
2-[6-(2,3-dimethylhept-4-en-3-yl)cyclohexa-1,3-dien-1-yl]pyridine;ethane
CID 144615797
(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
CID 71474923
tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 126840248
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924
1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline
CID 163213075
1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline?
The IUPAC name of 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline (CID 142373858) is 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline.
What is the SMILES notation for 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline?
The canonical SMILES for 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline is CC=CC(C)(C(C)C)C1CC=C(C)C=C1c1nccc2ccccc12.
What is the InChIKey of 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline?
The InChIKey is HLVNFSSGIWGRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N/c1-6-14-24(5,17(2)3)22-12-11-18(4)16-21(22)23-20-10-8-7-9-19(20)13-15-25-23/h6-11,13-17,22H,12H2,1-5H3.
What are the key properties of 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline?
1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline has a molecular weight of 331.50 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline is sourced from PubChem (CID 142373858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).