3,4,4a,5,8,8a-hexahydroisoquinoline

C9H13N — CID 123941003

IUPAC3,4,4a,5,8,8a-hexahydroisoquinoline
SMILESC1=CCC2CCN=CC2C1
InChIInChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,7-9H,3-6H2
InChIKeyQFABMJOJGPURQM-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.04
Rot. Bonds

About 3,4,4a,5,8,8a-hexahydroisoquinoline

3,4,4a,5,8,8a-hexahydroisoquinoline (PubChem CID 123941003) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3,4,4a,5,8,8a-hexahydroisoquinoline.

Molecular Properties

Compound Name3,4,4a,5,8,8a-hexahydroisoquinoline
PubChem CID123941003
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3,4,4a,5,8,8a-hexahydroisoquinoline
SMILESC1=CCC2CCN=CC2C1
InChIInChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,7-9H,3-6H2
InChIKeyQFABMJOJGPURQM-UHFFFAOYSA-N
XLogP2.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.04
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

2,3,4,4a,5,6-Hexahydroquinoline
CID 11062444
2,2',3,3',4',5'-Hexa-hydro-3,4'-bipyridine
CID 129759174
2-Azaspiro[5.5]undeca-1,8-diene
CID 11240575
5-Methyl-4a,5,8,8a-tetrahydrophthalazine
CID 21022820
3,4,4a,7-Tetrahydroisoquinoline
CID 53727755
1,4,6,6a,10a,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 53805899
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
2,6,9,9a-tetrahydro-1H-3-benzazepine
CID 54031920
8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,8,11,13,15-hexaene
CID 54068551
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,8,8a-hexahydroisoquinoline?
The IUPAC name of 3,4,4a,5,8,8a-hexahydroisoquinoline (CID 123941003) is 3,4,4a,5,8,8a-hexahydroisoquinoline.
What is the SMILES notation for 3,4,4a,5,8,8a-hexahydroisoquinoline?
The canonical SMILES for 3,4,4a,5,8,8a-hexahydroisoquinoline is C1=CCC2CCN=CC2C1.
What is the InChIKey of 3,4,4a,5,8,8a-hexahydroisoquinoline?
The InChIKey is QFABMJOJGPURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,7-9H,3-6H2.
What are the key properties of 3,4,4a,5,8,8a-hexahydroisoquinoline?
3,4,4a,5,8,8a-hexahydroisoquinoline has a molecular weight of 135.21 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,8,8a-hexahydroisoquinoline is sourced from PubChem (CID 123941003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).