5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one

C12H19NO — CID 54319063

IUPAC5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC12CCC(=O)C(C)(C)C1=CCNC2
InChIInChI=1S/C12H19NO/c1-11(2)9-5-7-13-8-12(9,3)6-4-10(11)14/h5,13H,4,6-8H2,1-3H3
InChIKeySQHZIBFHRSSVLK-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.91
Rot. Bonds

About 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one

5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 54319063) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID54319063
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC12CCC(=O)C(C)(C)C1=CCNC2
InChIInChI=1S/C12H19NO/c1-11(2)9-5-7-13-8-12(9,3)6-4-10(11)14/h5,13H,4,6-8H2,1-3H3
InChIKeySQHZIBFHRSSVLK-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one (CID 54319063) is 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one is CC12CCC(=O)C(C)(C)C1=CCNC2.
What is the InChIKey of 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is SQHZIBFHRSSVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(2)9-5-7-13-8-12(9,3)6-4-10(11)14/h5,13H,4,6-8H2,1-3H3.
What are the key properties of 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one?
5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 193.29 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-2,3,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 54319063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).