3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline

C11H16N2 — CID 18936246

IUPAC3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline
SMILESC1CNCC2=CC3C=CNC3CC21
InChIInChI=1S/C11H16N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h2,4-5,8-9,11-13H,1,3,6-7H2
InChIKeyGJGAQFHTIMUSFL-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.70
Rot. Bonds

About 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline

3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline (PubChem CID 18936246) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline.

Molecular Properties

Compound Name3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline
PubChem CID18936246
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline
SMILESC1CNCC2=CC3C=CNC3CC21
InChIInChI=1S/C11H16N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h2,4-5,8-9,11-13H,1,3,6-7H2
InChIKeyGJGAQFHTIMUSFL-UHFFFAOYSA-N
XLogP0.70
TPSA24.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity267

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline?
The IUPAC name of 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline (CID 18936246) is 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline.
What is the SMILES notation for 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline?
The canonical SMILES for 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline is C1CNCC2=CC3C=CNC3CC21.
What is the InChIKey of 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline?
The InChIKey is GJGAQFHTIMUSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h2,4-5,8-9,11-13H,1,3,6-7H2.
What are the key properties of 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline?
3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline has a molecular weight of 176.26 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[2,3-g]isoquinoline is sourced from PubChem (CID 18936246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).