2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C20H20N2O4 — CID 120534017

IUPAC2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCN(C)C(=O)c1cccc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)c1
InChIInChI=1S/C20H20N2O4/c1-21(2)18(23)13-7-5-8-14(10-13)19(24)22-11-15-6-3-4-9-16(15)17(12-22)20(25)26/h3-10,17H,11-12H2,1-2H3,(H,25,26)
InChIKeyAKMDEQMKYYJSDB-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.21
Rot. Bonds3

About 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120534017) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID120534017
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCN(C)C(=O)c1cccc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)c1
InChIInChI=1S/C20H20N2O4/c1-21(2)18(23)13-7-5-8-14(10-13)19(24)22-11-15-6-3-4-9-16(15)17(12-22)20(25)26/h3-10,17H,11-12H2,1-2H3,(H,25,26)
InChIKeyAKMDEQMKYYJSDB-UHFFFAOYSA-N
XLogP2.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689239
2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689236
(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 129466708
2-[2-[acetyl(methyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262849
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104553147
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120534017) is 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CN(C)C(=O)c1cccc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)c1.
What is the InChIKey of 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is AKMDEQMKYYJSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-21(2)18(23)13-7-5-8-14(10-13)19(24)22-11-15-6-3-4-9-16(15)17(12-22)20(25)26/h3-10,17H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120534017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).