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

C17H23NO2 — CID 64747377

IUPAC2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC1CCC(N2CCc3ccccc3C2C(=O)O)CC1
InChIInChI=1S/C17H23NO2/c1-12-6-8-14(9-7-12)18-11-10-13-4-2-3-5-15(13)16(18)17(19)20/h2-5,12,14,16H,6-11H2,1H3,(H,19,20)
InChIKeyNVNVAMPDGNKXJO-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.25
Rot. Bonds2

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

2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 64747377) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID64747377
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC1CCC(N2CCc3ccccc3C2C(=O)O)CC1
InChIInChI=1S/C17H23NO2/c1-12-6-8-14(9-7-12)18-11-10-13-4-2-3-5-15(13)16(18)17(19)20/h2-5,12,14,16H,6-11H2,1H3,(H,19,20)
InChIKeyNVNVAMPDGNKXJO-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 64747377) is 2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC1CCC(N2CCc3ccccc3C2C(=O)O)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is NVNVAMPDGNKXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-6-8-14(9-7-12)18-11-10-13-4-2-3-5-15(13)16(18)17(19)20/h2-5,12,14,16H,6-11H2,1H3,(H,19,20).
What are the key properties of 2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-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-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 64747377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).