(4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline

C11H16N2 — CID 67915868

IUPAC(4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
SMILESC1=CN=C2C[C@@H]3CNCC3C[C@H]2C1
InChIInChI=1S/C11H16N2/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1/h1,3,8-10,12H,2,4-7H2/t8-,9?,10-/m1/s1
InChIKeyOBRYOBGBPJESKO-RCAUJQPQSA-N
MW176.26 g/mol
LogP1.59
Rot. Bonds

About (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline

(4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline (PubChem CID 67915868) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline.

Molecular Properties

Compound Name(4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
PubChem CID67915868
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name(4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
SMILESC1=CN=C2C[C@@H]3CNCC3C[C@H]2C1
InChIInChI=1S/C11H16N2/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1/h1,3,8-10,12H,2,4-7H2/t8-,9?,10-/m1/s1
InChIKeyOBRYOBGBPJESKO-RCAUJQPQSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The IUPAC name of (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline (CID 67915868) is (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline.
What is the SMILES notation for (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The canonical SMILES for (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline is C1=CN=C2C[C@@H]3CNCC3C[C@H]2C1.
What is the InChIKey of (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The InChIKey is OBRYOBGBPJESKO-RCAUJQPQSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1/h1,3,8-10,12H,2,4-7H2/t8-,9?,10-/m1/s1.
What are the key properties of (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
(4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline has a molecular weight of 176.26 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline is sourced from PubChem (CID 67915868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).