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

C11H16N2 — CID 67915826

IUPAC(5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
SMILESC1=CN=C2C[C@@H]3CNC[C@H]3CC2C1
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-VXRWAFEHSA-N
MW176.26 g/mol
LogP1.59
Rot. Bonds

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

(5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline (PubChem CID 67915826) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline.

Molecular Properties

Compound Name(5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
PubChem CID67915826
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name(5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline
SMILESC1=CN=C2C[C@@H]3CNC[C@H]3CC2C1
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-VXRWAFEHSA-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 (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The IUPAC name of (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline (CID 67915826) is (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline.
What is the SMILES notation for (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The canonical SMILES for (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline is C1=CN=C2C[C@@H]3CNC[C@H]3CC2C1.
What is the InChIKey of (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
The InChIKey is OBRYOBGBPJESKO-VXRWAFEHSA-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 (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline?
(5aS,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 (5aS,8aS)-4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline is sourced from PubChem (CID 67915826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).