3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline

C11H16N2 — CID 70529458

IUPAC3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline
SMILESC1=NCC2CC3CCCC=C3NC12
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)5-9-6-12-7-11(9)13-10/h4,7-9,11,13H,1-3,5-6H2
InChIKeyZGGBJDZJNPIQJD-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.73
Rot. Bonds

About 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline

3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline (PubChem CID 70529458) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline.

Molecular Properties

Compound Name3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline
PubChem CID70529458
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline
SMILESC1=NCC2CC3CCCC=C3NC12
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)5-9-6-12-7-11(9)13-10/h4,7-9,11,13H,1-3,5-6H2
InChIKeyZGGBJDZJNPIQJD-UHFFFAOYSA-N
XLogP1.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline?
The IUPAC name of 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline (CID 70529458) is 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline.
What is the SMILES notation for 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline?
The canonical SMILES for 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline is C1=NCC2CC3CCCC=C3NC12.
What is the InChIKey of 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline?
The InChIKey is ZGGBJDZJNPIQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-4-10-8(3-1)5-9-6-12-7-11(9)13-10/h4,7-9,11,13H,1-3,5-6H2.
What are the key properties of 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline?
3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline has a molecular weight of 176.26 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[3,4-b]quinoline is sourced from PubChem (CID 70529458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).