2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid

C18H31NO2 — CID 63067084

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N2CCC3CCCCC3C2)C1
InChIInChI=1S/C18H31NO2/c1-2-13-7-8-16(18(20)21)17(11-13)19-10-9-14-5-3-4-6-15(14)12-19/h13-17H,2-12H2,1H3,(H,20,21)
InChIKeyLDQYPUYHIALLAG-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.78
Rot. Bonds3

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 63067084) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID63067084
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N2CCC3CCCCC3C2)C1
InChIInChI=1S/C18H31NO2/c1-2-13-7-8-16(18(20)21)17(11-13)19-10-9-14-5-3-4-6-15(14)12-19/h13-17H,2-12H2,1H3,(H,20,21)
InChIKeyLDQYPUYHIALLAG-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 63066915
4-ethyl-2-(4-ethyl-3-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 63620374
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63068626
2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 103540460
2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63074579
2-(3-methylpiperidin-1-yl)-4-propylcyclohexane-1-carboxylic acid
CID 63069621
4-ethyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexane-1-carboxylic acid
CID 79935356
2-(4-ethylazepan-1-yl)cyclobutane-1-carboxylic acid
CID 80995975
2-(2,3-dimethylpiperidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 55146133
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-propylcyclohexane-1-carboxylic acid
CID 79935193
2-(3,5-dimethylpiperidin-1-yl)-4-propylcyclohexane-1-carboxylic acid
CID 63069609
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 64579091

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid (CID 63067084) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(N2CCC3CCCCC3C2)C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is LDQYPUYHIALLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-2-13-7-8-16(18(20)21)17(11-13)19-10-9-14-5-3-4-6-15(14)12-19/h13-17H,2-12H2,1H3,(H,20,21).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 293.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63067084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).