2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H19NO4 — CID 119196010

IUPAC2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(CCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccccc1
InChIInChI=1S/C20H19NO4/c22-18(14-6-2-1-3-7-14)10-11-19(23)21-13-16-9-5-4-8-15(16)12-17(21)20(24)25/h1-9,17H,10-13H2,(H,24,25)
InChIKeyQDOVEDCMYOIBOW-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.69
Rot. Bonds5

About 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196010) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196010
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(CCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccccc1
InChIInChI=1S/C20H19NO4/c22-18(14-6-2-1-3-7-14)10-11-19(23)21-13-16-9-5-4-8-15(16)12-17(21)20(24)25/h1-9,17H,10-13H2,(H,24,25)
InChIKeyQDOVEDCMYOIBOW-UHFFFAOYSA-N
XLogP2.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 162042006
2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196199
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
N-cyclohexylcyclohexanamine;2-(4-oxo-4-phenylbutanethioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 86737592
(3S)-2-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125119871
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196010) is 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(CCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QDOVEDCMYOIBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-18(14-6-2-1-3-7-14)10-11-19(23)21-13-16-9-5-4-8-15(16)12-17(21)20(24)25/h1-9,17H,10-13H2,(H,24,25).
What are the key properties of 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).