3,5,8,8a-tetrahydroisoquinoline

C9H11N — CID 91387074

IUPAC3,5,8,8a-tetrahydroisoquinoline
SMILESC1=CCC2C=NCC=C2C1
InChIInChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,5,7,9H,3-4,6H2
InChIKeyYINNBZMGZYUSPV-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.96
Rot. Bonds

About 3,5,8,8a-tetrahydroisoquinoline

3,5,8,8a-tetrahydroisoquinoline (PubChem CID 91387074) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3,5,8,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name3,5,8,8a-tetrahydroisoquinoline
PubChem CID91387074
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name3,5,8,8a-tetrahydroisoquinoline
SMILESC1=CCC2C=NCC=C2C1
InChIInChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,5,7,9H,3-4,6H2
InChIKeyYINNBZMGZYUSPV-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
3,4,4a,7-Tetrahydroisoquinoline
CID 53727755
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
3-Ethyl-3,5,8,8a-tetrahydroquinoline
CID 53980454
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
3,5,8,8a-Tetrahydroquinoline
CID 54491121
(8aS)-3,4,4a,8a-tetrahydroquinoline
CID 56628707
3-Azabicyclo[6.2.2]dodeca-2,7,9-triene
CID 57068287
4-Cyclobutyl-2,5-dihydropyridine
CID 57080899
4-Cyclopropyl-2,5-dihydropyridine
CID 57099917
(8aS)-1,4,6,7,8,8a-hexahydroisoquinoline
CID 57106728
(8aR)-3,4,4a,8a-tetrahydroquinoline
CID 57135717

Frequently Asked Questions

What is the IUPAC name of 3,5,8,8a-tetrahydroisoquinoline?
The IUPAC name of 3,5,8,8a-tetrahydroisoquinoline (CID 91387074) is 3,5,8,8a-tetrahydroisoquinoline.
What is the SMILES notation for 3,5,8,8a-tetrahydroisoquinoline?
The canonical SMILES for 3,5,8,8a-tetrahydroisoquinoline is C1=CCC2C=NCC=C2C1.
What is the InChIKey of 3,5,8,8a-tetrahydroisoquinoline?
The InChIKey is YINNBZMGZYUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,5,7,9H,3-4,6H2.
What are the key properties of 3,5,8,8a-tetrahydroisoquinoline?
3,5,8,8a-tetrahydroisoquinoline has a molecular weight of 133.19 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8,8a-tetrahydroisoquinoline is sourced from PubChem (CID 91387074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).