(8aS)-1,4,6,7,8,8a-hexahydroisoquinoline

C9H13N — CID 57106728

IUPAC(8aS)-1,4,6,7,8,8a-hexahydroisoquinoline
SMILESC1=NC[C@H]2CCCC=C2C1
InChIInChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h3,6,9H,1-2,4-5,7H2/t9-/m1/s1
InChIKeyFCAFAXGHZBVSDA-SECBINFHSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline

(8aS)-1,4,6,7,8,8a-hexahydroisoquinoline (PubChem CID 57106728) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline.

Molecular Properties

Compound Name(8aS)-1,4,6,7,8,8a-hexahydroisoquinoline
PubChem CID57106728
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(8aS)-1,4,6,7,8,8a-hexahydroisoquinoline
SMILESC1=NC[C@H]2CCCC=C2C1
InChIInChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h3,6,9H,1-2,4-5,7H2/t9-/m1/s1
InChIKeyFCAFAXGHZBVSDA-SECBINFHSA-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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Related Compounds

3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
(7R)-7-methyl-2,3,4,6,7,8-hexahydroquinoline
CID 135034300
2-Azaspiro[5.5]undeca-1,7-diene
CID 20403145
N-cyclohexyl-1-(4,6-dimethylcyclohex-3-en-1-yl)methanimine
CID 23391680
3,4,4a,7-Tetrahydroisoquinoline
CID 53727755
5,6,7,7a-tetrahydro-1H-isoindole
CID 53791560
2-Cyclohexyl-2,5-dihydropyridine
CID 54370120
2,3,4,4a,5,8-Hexahydroquinoline
CID 57072516
3,4,6,6a,7,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 57100469
3-Cycloheptyl-2,5-dihydropyridine
CID 57165234
3,4,4a,5,6,8a-Hexahydroisoquinoline
CID 57198919
4-Cyclohexyl-2,5-dihydropyridine
CID 57199246

Frequently Asked Questions

What is the IUPAC name of (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline?
The IUPAC name of (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline (CID 57106728) is (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline.
What is the SMILES notation for (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline?
The canonical SMILES for (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline is C1=NC[C@H]2CCCC=C2C1.
What is the InChIKey of (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline?
The InChIKey is FCAFAXGHZBVSDA-SECBINFHSA-N. The full InChI is InChI=1S/C9H13N/c1-2-4-9-7-10-6-5-8(9)3-1/h3,6,9H,1-2,4-5,7H2/t9-/m1/s1.
What are the key properties of (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline?
(8aS)-1,4,6,7,8,8a-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 (8aS)-1,4,6,7,8,8a-hexahydroisoquinoline is sourced from PubChem (CID 57106728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).