but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline

C25H31N — CID 144787298

IUPACbut-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
SMILESC=CCC.CCC=CCC1CC=C(C)C=C1c1nccc2ccccc12
InChIInChI=1S/C21H23N.C4H8/c1-3-4-5-8-17-12-11-16(2)15-20(17)21-19-10-7-6-9-18(19)13-14-22-21;1-3-4-2/h4-7,9-11,13-15,17H,3,8,12H2,1-2H3;3H,1,4H2,2H3
InChIKeyJODQSCQMSYJRGX-UHFFFAOYSA-N
MW345.53 g/mol
LogP7.52
Rot. Bonds5

About but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline

but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline (PubChem CID 144787298) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline.

Molecular Properties

Compound Namebut-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
PubChem CID144787298
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Namebut-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
SMILESC=CCC.CCC=CCC1CC=C(C)C=C1c1nccc2ccccc12
InChIInChI=1S/C21H23N.C4H8/c1-3-4-5-8-17-12-11-16(2)15-20(17)21-19-10-7-6-9-18(19)13-14-22-21;1-3-4-2/h4-7,9-11,13-15,17H,3,8,12H2,1-2H3;3H,1,4H2,2H3
InChIKeyJODQSCQMSYJRGX-UHFFFAOYSA-N
XLogP7.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144782134
1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline
CID 142373858
1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 145082671
1-(4-ethylphenyl)isoquinoline
CID 58184660
1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline
CID 126591577
1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995
1-(1-methylpyrrol-2-yl)isoquinoline
CID 11769704
1-(1-methylimidazol-2-yl)isoquinoline
CID 69469686
5-(5-isoquinolin-1-yl-1,2,4-oxadiazol-3-yl)-2-methyl-1,3-benzoxazole
CID 53141037
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

Frequently Asked Questions

What is the IUPAC name of but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline?
The IUPAC name of but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline (CID 144787298) is but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline.
What is the SMILES notation for but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline?
The canonical SMILES for but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline is C=CCC.CCC=CCC1CC=C(C)C=C1c1nccc2ccccc12.
What is the InChIKey of but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline?
The InChIKey is JODQSCQMSYJRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N.C4H8/c1-3-4-5-8-17-12-11-16(2)15-20(17)21-19-10-7-6-9-18(19)13-14-22-21;1-3-4-2/h4-7,9-11,13-15,17H,3,8,12H2,1-2H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline?
but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline has a molecular weight of 345.53 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline is sourced from PubChem (CID 144787298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).