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

C17H23NO3 — CID 65260472

IUPAC2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOC1CCCC(N2Cc3ccccc3C(C(=O)O)C2)C1
InChIInChI=1S/C17H23NO3/c1-21-14-7-4-6-13(9-14)18-10-12-5-2-3-8-15(12)16(11-18)17(19)20/h2-3,5,8,13-14,16H,4,6-7,9-11H2,1H3,(H,19,20)
InChIKeyZSDFGWWBXITBHW-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.63
Rot. Bonds3

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

2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260472) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260472
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOC1CCCC(N2Cc3ccccc3C(C(=O)O)C2)C1
InChIInChI=1S/C17H23NO3/c1-21-14-7-4-6-13(9-14)18-10-12-5-2-3-8-15(12)16(11-18)17(19)20/h2-3,5,8,13-14,16H,4,6-7,9-11H2,1H3,(H,19,20)
InChIKeyZSDFGWWBXITBHW-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-propan-2-ylcyclobutyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103565190
2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260731
2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260874
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260873
2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260613
2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106664262
2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 105366203
1-cyclobutyl-2,3-dihydroindole-3-carboxylic acid
CID 115115180
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689236
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
CID 130118823
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260472) is 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is COC1CCCC(N2Cc3ccccc3C(C(=O)O)C2)C1.
What is the InChIKey of 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is ZSDFGWWBXITBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-14-7-4-6-13(9-14)18-10-12-5-2-3-8-15(12)16(11-18)17(19)20/h2-3,5,8,13-14,16H,4,6-7,9-11H2,1H3,(H,19,20).
What are the key properties of 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).