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

C12H19NO2 — CID 135194693

IUPAC2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione
SMILESCC1C(=O)CCC2(C)C(=O)N(C)CCC12
InChIInChI=1S/C12H19NO2/c1-8-9-5-7-13(3)11(15)12(9,2)6-4-10(8)14/h8-9H,4-7H2,1-3H3
InChIKeyJQXWNVWFZBNTOL-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.47
Rot. Bonds

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

2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione (PubChem CID 135194693) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione.

Molecular Properties

Compound Name2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione
PubChem CID135194693
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione
SMILESCC1C(=O)CCC2(C)C(=O)N(C)CCC12
InChIInChI=1S/C12H19NO2/c1-8-9-5-7-13(3)11(15)12(9,2)6-4-10(8)14/h8-9H,4-7H2,1-3H3
InChIKeyJQXWNVWFZBNTOL-UHFFFAOYSA-N
XLogP1.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione?
The IUPAC name of 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione (CID 135194693) is 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione.
What is the SMILES notation for 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione?
The canonical SMILES for 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione is CC1C(=O)CCC2(C)C(=O)N(C)CCC12.
What is the InChIKey of 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione?
The InChIKey is JQXWNVWFZBNTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8-9-5-7-13(3)11(15)12(9,2)6-4-10(8)14/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione?
2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione has a molecular weight of 209.29 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8a-trimethyl-3,4,4a,5,7,8-hexahydroisoquinoline-1,6-dione is sourced from PubChem (CID 135194693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).