1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline

C13H15N — CID 91058144

IUPAC1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline
SMILESC1=CC2C=CC3C=NCCC3C2C=C1
InChIInChI=1S/C13H15N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-6,9-13H,7-8H2
InChIKeyIXXVVKGCRAQXCR-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.62
Rot. Bonds

About 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline

1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline (PubChem CID 91058144) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline
PubChem CID91058144
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline
SMILESC1=CC2C=CC3C=NCCC3C2C=C1
InChIInChI=1S/C13H15N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-6,9-13H,7-8H2
InChIKeyIXXVVKGCRAQXCR-UHFFFAOYSA-N
XLogP2.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.62
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
10a,10b-Dihydrobenzo[f]quinoline
CID 91482637
2,2',3,3',4',5'-Hexa-hydro-3,4'-bipyridine
CID 129759174
(10aR,10bS)-10a,10b-dihydrobenzo[h]quinoline
CID 134855711
2,3,4,4a-Tetrahydroquinoline
CID 20394214
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
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
4,5,5a,9a-tetrahydro-1H-2-benzazepine
CID 54443574

Frequently Asked Questions

What is the IUPAC name of 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline?
The IUPAC name of 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline (CID 91058144) is 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline.
What is the SMILES notation for 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline?
The canonical SMILES for 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline is C1=CC2C=CC3C=NCCC3C2C=C1.
What is the InChIKey of 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline?
The InChIKey is IXXVVKGCRAQXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-6,9-13H,7-8H2.
What are the key properties of 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline?
1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline has a molecular weight of 185.27 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,6a,10a,10b-hexahydrobenzo[f]isoquinoline is sourced from PubChem (CID 91058144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).