2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one

C9H15NO — CID 13448656

IUPAC2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
SMILESO=C1CCCC2CNCCC12
InChIInChI=1S/C9H15NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h7-8,10H,1-6H2
InChIKeyCTAKIRYITJOZPG-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.97
Rot. Bonds

About 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one

2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one (PubChem CID 13448656) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one.

Molecular Properties

Compound Name2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
PubChem CID13448656
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
SMILESO=C1CCCC2CNCCC12
InChIInChI=1S/C9H15NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h7-8,10H,1-6H2
InChIKeyCTAKIRYITJOZPG-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one?
The IUPAC name of 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one (CID 13448656) is 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one.
What is the SMILES notation for 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one?
The canonical SMILES for 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one is O=C1CCCC2CNCCC12.
What is the InChIKey of 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one?
The InChIKey is CTAKIRYITJOZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h7-8,10H,1-6H2.
What are the key properties of 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one?
2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one has a molecular weight of 153.22 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one is sourced from PubChem (CID 13448656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).