(11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one

C12H17NO — CID 25172533

IUPAC(11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one
SMILESO=C1CCC2=CCCC[C@]23CCCN13
InChIInChI=1S/C12H17NO/c14-11-6-5-10-4-1-2-7-12(10)8-3-9-13(11)12/h4H,1-3,5-9H2/t12-/m0/s1
InChIKeyZKJJVOZZOKPEFF-LBPRGKRZSA-N
MW191.27 g/mol
LogP2.25
Rot. Bonds

About (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one

(11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one (PubChem CID 25172533) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one.

Molecular Properties

Compound Name(11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one
PubChem CID25172533
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one
SMILESO=C1CCC2=CCCC[C@]23CCCN13
InChIInChI=1S/C12H17NO/c14-11-6-5-10-4-1-2-7-12(10)8-3-9-13(11)12/h4H,1-3,5-9H2/t12-/m0/s1
InChIKeyZKJJVOZZOKPEFF-LBPRGKRZSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one?
The IUPAC name of (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one (CID 25172533) is (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one.
What is the SMILES notation for (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one?
The canonical SMILES for (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one is O=C1CCC2=CCCC[C@]23CCCN13.
What is the InChIKey of (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one?
The InChIKey is ZKJJVOZZOKPEFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO/c14-11-6-5-10-4-1-2-7-12(10)8-3-9-13(11)12/h4H,1-3,5-9H2/t12-/m0/s1.
What are the key properties of (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one?
(11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one has a molecular weight of 191.27 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11aS)-1,2,3,6,7,9,10,11-octahydropyrrolo[2,1-j]quinolin-5-one is sourced from PubChem (CID 25172533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).