2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H17N3O3 — CID 104559249

IUPAC2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCN(CCC#N)C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H17N3O3/c1-17(8-3-7-16)15(21)18-9-6-12-11(10-18)4-2-5-13(12)14(19)20/h2,4-5H,3,6,8-10H2,1H3,(H,19,20)
InChIKeyOZYKDCXBODRDCX-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.71
Rot. Bonds3

About 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559249) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559249
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCN(CCC#N)C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H17N3O3/c1-17(8-3-7-16)15(21)18-9-6-12-11(10-18)4-2-5-13(12)14(19)20/h2,4-5H,3,6,8-10H2,1H3,(H,19,20)
InChIKeyOZYKDCXBODRDCX-UHFFFAOYSA-N
XLogP1.71
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-(but-3-yn-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114418454
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559249) is 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CN(CCC#N)C(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is OZYKDCXBODRDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17(8-3-7-16)15(21)18-9-6-12-11(10-18)4-2-5-13(12)14(19)20/h2,4-5H,3,6,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).