2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C17H21NO3 — CID 69041392

IUPAC2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN(C(=O)C1CCCCC1)C2
InChIInChI=1S/C17H21NO3/c19-16(12-4-2-1-3-5-12)18-9-8-13-10-14(17(20)21)6-7-15(13)11-18/h6-7,10,12H,1-5,8-9,11H2,(H,20,21)
InChIKeyDOAWSQGBEFANMS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds2

About 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 69041392) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID69041392
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN(C(=O)C1CCCCC1)C2
InChIInChI=1S/C17H21NO3/c19-16(12-4-2-1-3-5-12)18-9-8-13-10-14(17(20)21)6-7-15(13)11-18/h6-7,10,12H,1-5,8-9,11H2,(H,20,21)
InChIKeyDOAWSQGBEFANMS-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 69041392) is 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCN(C(=O)C1CCCCC1)C2.
What is the InChIKey of 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is DOAWSQGBEFANMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(12-4-2-1-3-5-12)18-9-8-13-10-14(17(20)21)6-7-15(13)11-18/h6-7,10,12H,1-5,8-9,11H2,(H,20,21).
What are the key properties of 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 69041392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).