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

C17H23NO2 — CID 65260874

IUPAC2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC1CCCCC1N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C17H23NO2/c1-12-6-2-5-9-16(12)18-10-13-7-3-4-8-14(13)15(11-18)17(19)20/h3-4,7-8,12,15-16H,2,5-6,9-11H2,1H3,(H,19,20)
InChIKeyYKQSYKNUGFPAME-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.25
Rot. Bonds2

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

2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260874) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260874
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC1CCCCC1N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C17H23NO2/c1-12-6-2-5-9-16(12)18-10-13-7-3-4-8-14(13)15(11-18)17(19)20/h3-4,7-8,12,15-16H,2,5-6,9-11H2,1H3,(H,19,20)
InChIKeyYKQSYKNUGFPAME-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
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-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260472
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-(cyclopentylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262768
2-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260956
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
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260874) is 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC1CCCCC1N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is YKQSYKNUGFPAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-6-2-5-9-16(12)18-10-13-7-3-4-8-14(13)15(11-18)17(19)20/h3-4,7-8,12,15-16H,2,5-6,9-11H2,1H3,(H,19,20).
What are the key properties of 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).