(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride

C9H16ClNO — CID 146049102

IUPAC(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride
SMILESCl.O=C1CCC[C@@H]2CNCC[C@@H]12
InChIInChI=1S/C9H15NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h7-8,10H,1-6H2;1H/t7-,8-;/m1./s1
InChIKeyJYIJESIBEJMUPH-SCLLHFNJSA-N
MW189.69 g/mol
LogP1.39
Rot. Bonds

About (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride

(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride (PubChem CID 146049102) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride
PubChem CID146049102
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride
SMILESCl.O=C1CCC[C@@H]2CNCC[C@@H]12
InChIInChI=1S/C9H15NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h7-8,10H,1-6H2;1H/t7-,8-;/m1./s1
InChIKeyJYIJESIBEJMUPH-SCLLHFNJSA-N
XLogP1.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride with MolForge

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Related Compounds

Octahydro-4(1h)-quinolinone
CID 3143020
Octahydroquinolin-4(1H)-one hydrochloride
CID 44607762
2-Methyl-octahydro-quinolin-4-one
CID 580070
(1R,6R)-5-azabicyclo[4.4.0]decan-2-one
CID 729237
2-(Decahydroisoquinolin-6-yl)acetamide hydrochloride
CID 138991382
Decahydroisoquinolin-5-one hydrochloride
CID 146155403
trans-Decahydro-4-quinolone hydrochloride
CID 12219678
(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 729240
Decahydroisoquinolin-6-one
CID 12262840
Decahydroisoquinolin-5-one
CID 13448656
4(1H)-Quinolinone, octahydro-, cis-
CID 7027648
1-Methyl-1,2,3,4,4a,5,8,8a-octahydroisoquinoline-6,7-dione
CID 90797819

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride?
The IUPAC name of (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride (CID 146049102) is (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride?
The canonical SMILES for (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride is Cl.O=C1CCC[C@@H]2CNCC[C@@H]12.
What is the InChIKey of (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride?
The InChIKey is JYIJESIBEJMUPH-SCLLHFNJSA-N. The full InChI is InChI=1S/C9H15NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h7-8,10H,1-6H2;1H/t7-,8-;/m1./s1.
What are the key properties of (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride?
(4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride has a molecular weight of 189.69 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 146049102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).