2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid

C11H17NO3 — CID 20759050

IUPAC2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
SMILESCN1CC2CCC(=O)CC2CC1C(=O)O
InChIInChI=1S/C11H17NO3/c1-12-6-7-2-3-9(13)4-8(7)5-10(12)11(14)15/h7-8,10H,2-6H2,1H3,(H,14,15)
InChIKeyQKAIKRYSSFTLGD-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.76
Rot. Bonds1

About 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid

2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid (PubChem CID 20759050) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
PubChem CID20759050
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
SMILESCN1CC2CCC(=O)CC2CC1C(=O)O
InChIInChI=1S/C11H17NO3/c1-12-6-7-2-3-9(13)4-8(7)5-10(12)11(14)15/h7-8,10H,2-6H2,1H3,(H,14,15)
InChIKeyQKAIKRYSSFTLGD-UHFFFAOYSA-N
XLogP0.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
CID 20820154
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 5288070
4-cyclobutyl-1-methylpyrrolidine-2-carboxylic acid
CID 105440635
(3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine
CID 158716619
(4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58820492
(2R,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58493970
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667
2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 58885307
(2S,4R)-4-amino-1-methylpyrrolidine-2-carboxylic acid
CID 59097211
(2S,4S)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 118989202
1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201
(4aS,7S,8aS)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 12839726

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid (CID 20759050) is 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid is CN1CC2CCC(=O)CC2CC1C(=O)O.
What is the InChIKey of 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The InChIKey is QKAIKRYSSFTLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12-6-7-2-3-9(13)4-8(7)5-10(12)11(14)15/h7-8,10H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 20759050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).