3,5,6,7,8,8a-hexahydroisoquinoline

C₉H₁₃N — CID 91488395

About 3,5,6,7,8,8a-hexahydroisoquinoline

3,5,6,7,8,8a-hexahydroisoquinoline (PubChem CID 91488395) has the molecular formula C₉H₁₃N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3,5,6,7,8,8a-hexahydroisoquinoline.

Molecular Properties

• Compound Name: 3,5,6,7,8,8a-hexahydroisoquinoline
• PubChem CID: 91488395
• Molecular Formula: C₉H₁₃N
• Molecular Weight: 135.21 g/mol
• Exact Mass: 135.10
• IUPAC Name: 3,5,6,7,8,8a-hexahydroisoquinoline
• SMILES: C1=NCC=C2CCCCC12
• InChI: InChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h5,7,9H,1-4,6H2
• InChIKey: HZPZSGSMGUINMQ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	135.21
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5,6,7,8,8a-hexahydroisoquinoline?

The IUPAC name of 3,5,6,7,8,8a-hexahydroisoquinoline (CID 91488395) is 3,5,6,7,8,8a-hexahydroisoquinoline.

What is the SMILES notation for 3,5,6,7,8,8a-hexahydroisoquinoline?

The canonical SMILES for 3,5,6,7,8,8a-hexahydroisoquinoline is C1=NCC=C2CCCCC12.

What is the InChIKey of 3,5,6,7,8,8a-hexahydroisoquinoline?

The InChIKey is HZPZSGSMGUINMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h5,7,9H,1-4,6H2.

What are the key properties of 3,5,6,7,8,8a-hexahydroisoquinoline?

3,5,6,7,8,8a-hexahydroisoquinoline has a molecular weight of 135.21 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,7,8,8a-hexahydroisoquinoline is sourced from PubChem (CID 91488395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91488395 — identifiers, structure, computed properties (public domain)

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