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

C22H24N2O4 — CID 120689239

IUPAC2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1
InChIInChI=1S/C22H24N2O4/c1-3-23(4-2)20(25)15-9-11-16(12-10-15)21(26)24-13-17-7-5-6-8-18(17)19(14-24)22(27)28/h5-12,19H,3-4,13-14H2,1-2H3,(H,27,28)
InChIKeyAEZKHKNTJKCXTL-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.99
Rot. Bonds5

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

2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120689239) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID120689239
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1
InChIInChI=1S/C22H24N2O4/c1-3-23(4-2)20(25)15-9-11-16(12-10-15)21(26)24-13-17-7-5-6-8-18(17)19(14-24)22(27)28/h5-12,19H,3-4,13-14H2,1-2H3,(H,27,28)
InChIKeyAEZKHKNTJKCXTL-UHFFFAOYSA-N
XLogP2.99
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534017
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689236
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104553147
2-[2-[acetyl(methyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262849
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
2-(2-ethoxyethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260574
(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 129466708

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120689239) is 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CCN(CC)C(=O)c1ccc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1.
What is the InChIKey of 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is AEZKHKNTJKCXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-23(4-2)20(25)15-9-11-16(12-10-15)21(26)24-13-17-7-5-6-8-18(17)19(14-24)22(27)28/h5-12,19H,3-4,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120689239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).