2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C18H25NO2 — CID 104559519

IUPAC2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCC1CCCC(N2CCc3c(cccc3C(=O)O)C2)C1
InChIInChI=1S/C18H25NO2/c1-2-13-5-3-7-15(11-13)19-10-9-16-14(12-19)6-4-8-17(16)18(20)21/h4,6,8,13,15H,2-3,5,7,9-12H2,1H3,(H,20,21)
InChIKeyDASPBASHXQMGDE-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.71
Rot. Bonds3

About 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559519) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559519
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCC1CCCC(N2CCc3c(cccc3C(=O)O)C2)C1
InChIInChI=1S/C18H25NO2/c1-2-13-5-3-7-15(11-13)19-10-9-16-14(12-19)6-4-8-17(16)18(20)21/h4,6,8,13,15H,2-3,5,7,9-12H2,1H3,(H,20,21)
InChIKeyDASPBASHXQMGDE-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559519) is 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCC1CCCC(N2CCc3c(cccc3C(=O)O)C2)C1.
What is the InChIKey of 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is DASPBASHXQMGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-13-5-3-7-15(11-13)19-10-9-16-14(12-19)6-4-8-17(16)18(20)21/h4,6,8,13,15H,2-3,5,7,9-12H2,1H3,(H,20,21).
What are the key properties of 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).