(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one

C12H21NO — CID 70449555

IUPAC(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
SMILESCCCN1CCC[C@@H]2CCCC(=O)C21
InChIInChI=1S/C12H21NO/c1-2-8-13-9-4-6-10-5-3-7-11(14)12(10)13/h10,12H,2-9H2,1H3/t10-,12?/m0/s1
InChIKeyFSUWMXQLSQRSNP-NUHJPDEHSA-N
MW195.31 g/mol
LogP2.23
Rot. Bonds2

About (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one

(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one (PubChem CID 70449555) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one.

Molecular Properties

Compound Name(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
PubChem CID70449555
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
SMILESCCCN1CCC[C@@H]2CCCC(=O)C21
InChIInChI=1S/C12H21NO/c1-2-8-13-9-4-6-10-5-3-7-11(14)12(10)13/h10,12H,2-9H2,1H3/t10-,12?/m0/s1
InChIKeyFSUWMXQLSQRSNP-NUHJPDEHSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one?
The IUPAC name of (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one (CID 70449555) is (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one.
What is the SMILES notation for (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one?
The canonical SMILES for (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one is CCCN1CCC[C@@H]2CCCC(=O)C21.
What is the InChIKey of (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one?
The InChIKey is FSUWMXQLSQRSNP-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-8-13-9-4-6-10-5-3-7-11(14)12(10)13/h10,12H,2-9H2,1H3/t10-,12?/m0/s1.
What are the key properties of (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one?
(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one has a molecular weight of 195.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one is sourced from PubChem (CID 70449555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).