(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C9H15NO — CID 729240

IUPAC(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1CCN[C@H]2CCCC[C@H]12
InChIInChI=1S/C9H15NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-8,10H,1-6H2/t7-,8-/m0/s1
InChIKeyVZTBFFGJFFYFRT-YUMQZZPRSA-N
MW153.22 g/mol
LogP1.11
Rot. Bonds

About (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 729240) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID729240
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1CCN[C@H]2CCCC[C@H]12
InChIInChI=1S/C9H15NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-8,10H,1-6H2/t7-,8-/m0/s1
InChIKeyVZTBFFGJFFYFRT-YUMQZZPRSA-N
XLogP1.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Octahydro-2(1H)-quinolinone
CID 317664
Octahydro-4(1h)-quinolinone
CID 3143020
Octahydroquinolin-4(1H)-one hydrochloride
CID 44607762
2-Methyl-octahydro-quinolin-4-one
CID 580070
4(1H)-Quinolinone, octahydro-1-methyl-
CID 4212512
(1R,6R)-5-azabicyclo[4.4.0]decan-2-one
CID 729237
trans-Octahydroquinolin-2-one
CID 12265804
rac-(4aR,8aS)-decahydroisoquinolin-5-one hydrochloride
CID 146049102
Decahydroisoquinolin-5-one hydrochloride
CID 146155403
Cis-5-oxodecahydroquinoline
CID 155906895
trans-Decahydro-4-quinolone hydrochloride
CID 12219678
1,2-Dimethyldecahydro-4-quinolone
CID 586717

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 729240) is (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is O=C1CCN[C@H]2CCCC[C@H]12.
What is the InChIKey of (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is VZTBFFGJFFYFRT-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-8,10H,1-6H2/t7-,8-/m0/s1.
What are the key properties of (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 153.22 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 729240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).