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

C13H16N2O3 — CID 175419629

IUPAC6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc2c(c1)CCN(C(=O)O)C2
InChIInChI=1S/C13H16N2O3/c1-14(2)12(16)10-3-4-11-8-15(13(17)18)6-5-9(11)7-10/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyMQHAJTHYIBETFE-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.42
Rot. Bonds1

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

6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175419629) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175419629
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc2c(c1)CCN(C(=O)O)C2
InChIInChI=1S/C13H16N2O3/c1-14(2)12(16)10-3-4-11-8-15(13(17)18)6-5-9(11)7-10/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyMQHAJTHYIBETFE-UHFFFAOYSA-N
XLogP1.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702
N,N,1-trimethyl-2,3-dihydroindole-6-carboxamide
CID 134369280
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
6-[cyclopropyl(methylsulfonyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447406
1-ethyl-N,N-dimethyl-2,3-dihydroindole-6-carboxamide
CID 144672537
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
5-carbamoyl-1,3-dihydroisoindole-2-carboxylic acid
CID 174890707
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68876412
6-amino-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylic acid
CID 70299304
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53004303

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175419629) is 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CN(C)C(=O)c1ccc2c(c1)CCN(C(=O)O)C2.
What is the InChIKey of 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is MQHAJTHYIBETFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14(2)12(16)10-3-4-11-8-15(13(17)18)6-5-9(11)7-10/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175419629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).