1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline

C16H25N — CID 90269860

IUPAC1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
SMILESCC1=NC(C2CC=CCC2)C2CCCCC2C1
InChIInChI=1S/C16H25N/c1-12-11-14-9-5-6-10-15(14)16(17-12)13-7-3-2-4-8-13/h2-3,13-16H,4-11H2,1H3
InChIKeyYNJYJKXQFYDSDU-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.38
Rot. Bonds1

About 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline

1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 90269860) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
PubChem CID90269860
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
SMILESCC1=NC(C2CC=CCC2)C2CCCCC2C1
InChIInChI=1S/C16H25N/c1-12-11-14-9-5-6-10-15(14)16(17-12)13-7-3-2-4-8-13/h2-3,13-16H,4-11H2,1H3
InChIKeyYNJYJKXQFYDSDU-UHFFFAOYSA-N
XLogP4.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline (CID 90269860) is 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline is CC1=NC(C2CC=CCC2)C2CCCCC2C1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is YNJYJKXQFYDSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-12-11-14-9-5-6-10-15(14)16(17-12)13-7-3-2-4-8-13/h2-3,13-16H,4-11H2,1H3.
What are the key properties of 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 231.38 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 90269860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).