1,4,4a,5,6,7-hexahydroisoquinoline

C9H13N — CID 173176211

IUPAC1,4,4a,5,6,7-hexahydroisoquinoline
SMILESC1=NCC2=CCCCC2C1
InChIInChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h4,6,8H,1-3,5,7H2
InChIKeyUHGAFKNWXDQQDE-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About 1,4,4a,5,6,7-hexahydroisoquinoline

1,4,4a,5,6,7-hexahydroisoquinoline (PubChem CID 173176211) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 1,4,4a,5,6,7-hexahydroisoquinoline.

Molecular Properties

Compound Name1,4,4a,5,6,7-hexahydroisoquinoline
PubChem CID173176211
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name1,4,4a,5,6,7-hexahydroisoquinoline
SMILESC1=NCC2=CCCCC2C1
InChIInChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h4,6,8H,1-3,5,7H2
InChIKeyUHGAFKNWXDQQDE-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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 1,4,4a,5,6,7-hexahydroisoquinoline?
The IUPAC name of 1,4,4a,5,6,7-hexahydroisoquinoline (CID 173176211) is 1,4,4a,5,6,7-hexahydroisoquinoline.
What is the SMILES notation for 1,4,4a,5,6,7-hexahydroisoquinoline?
The canonical SMILES for 1,4,4a,5,6,7-hexahydroisoquinoline is C1=NCC2=CCCCC2C1.
What is the InChIKey of 1,4,4a,5,6,7-hexahydroisoquinoline?
The InChIKey is UHGAFKNWXDQQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h4,6,8H,1-3,5,7H2.
What are the key properties of 1,4,4a,5,6,7-hexahydroisoquinoline?
1,4,4a,5,6,7-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 1,4,4a,5,6,7-hexahydroisoquinoline is sourced from PubChem (CID 173176211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).