2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline

C11H16N2 — CID 70529459

IUPAC2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline
SMILESC1=C2C=C3CNCC3NC2CCC1
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)5-9-6-12-7-11(9)13-10/h3,5,10-13H,1-2,4,6-7H2
InChIKeyDVXABZLMULXSAY-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.97
Rot. Bonds

About 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline

2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline (PubChem CID 70529459) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline.

Molecular Properties

Compound Name2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline
PubChem CID70529459
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline
SMILESC1=C2C=C3CNCC3NC2CCC1
InChIInChI=1S/C11H16N2/c1-2-4-10-8(3-1)5-9-6-12-7-11(9)13-10/h3,5,10-13H,1-2,4,6-7H2
InChIKeyDVXABZLMULXSAY-UHFFFAOYSA-N
XLogP0.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline?
The IUPAC name of 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline (CID 70529459) is 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline.
What is the SMILES notation for 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline?
The canonical SMILES for 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline is C1=C2C=C3CNCC3NC2CCC1.
What is the InChIKey of 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline?
The InChIKey is DVXABZLMULXSAY-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/h3,5,10-13H,1-2,4,6-7H2.
What are the key properties of 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline?
2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline has a molecular weight of 176.26 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline is sourced from PubChem (CID 70529459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).