3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione

C12H15NO2 — CID 135037728

IUPAC3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione
SMILESCC1=CC2C(=O)C(C)=C(C)C(=O)C2CN1
InChIInChI=1S/C12H15NO2/c1-6-4-9-10(5-13-6)12(15)8(3)7(2)11(9)14/h4,9-10,13H,5H2,1-3H3
InChIKeyCZJZFMYJNJHFLR-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.21
Rot. Bonds

About 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione

3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione (PubChem CID 135037728) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione.

Molecular Properties

Compound Name3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione
PubChem CID135037728
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione
SMILESCC1=CC2C(=O)C(C)=C(C)C(=O)C2CN1
InChIInChI=1S/C12H15NO2/c1-6-4-9-10(5-13-6)12(15)8(3)7(2)11(9)14/h4,9-10,13H,5H2,1-3H3
InChIKeyCZJZFMYJNJHFLR-UHFFFAOYSA-N
XLogP1.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
CID 12798228
2-methyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
CID 13283163
2-ethyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
CID 20757754
2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one
CID 53437856
2,3,4,4a,5,7-hexahydro-1H-quinolin-6-one
CID 67935573
6-methyl-2,3,4a,5,6,7-hexahydro-1H-quinolin-4-one
CID 161984146
2,5-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
CID 164582395
(4aS,5R)-5-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
CID 11074589
(4aS,5R,8aR)-5-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
CID 11074590

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione?
The IUPAC name of 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione (CID 135037728) is 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione.
What is the SMILES notation for 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione?
The canonical SMILES for 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione is CC1=CC2C(=O)C(C)=C(C)C(=O)C2CN1.
What is the InChIKey of 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione?
The InChIKey is CZJZFMYJNJHFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-6-4-9-10(5-13-6)12(15)8(3)7(2)11(9)14/h4,9-10,13H,5H2,1-3H3.
What are the key properties of 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione?
3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione has a molecular weight of 205.26 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-1,2,4a,8a-tetrahydroisoquinoline-5,8-dione is sourced from PubChem (CID 135037728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).