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

C21H22N2O4 — CID 119196199

IUPAC2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccccc1
InChIInChI=1S/C21H22N2O4/c24-19(11-6-12-22-20(25)15-7-2-1-3-8-15)23-14-17-10-5-4-9-16(17)13-18(23)21(26)27/h1-5,7-10,18H,6,11-14H2,(H,22,25)(H,26,27)
InChIKeyWYFZBXBOMNGKRP-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.23
Rot. Bonds6

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

2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196199) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196199
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccccc1
InChIInChI=1S/C21H22N2O4/c24-19(11-6-12-22-20(25)15-7-2-1-3-8-15)23-14-17-10-5-4-9-16(17)13-18(23)21(26)27/h1-5,7-10,18H,6,11-14H2,(H,22,25)(H,26,27)
InChIKeyWYFZBXBOMNGKRP-UHFFFAOYSA-N
XLogP2.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517760
(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
(3R)-2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702048
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
2-(3-methylsulfanylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63958574
(3S)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125148008

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196199) is 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(NCCCC(=O)N1Cc2ccccc2CC1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WYFZBXBOMNGKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19(11-6-12-22-20(25)15-7-2-1-3-8-15)23-14-17-10-5-4-9-16(17)13-18(23)21(26)27/h1-5,7-10,18H,6,11-14H2,(H,22,25)(H,26,27).
What are the key properties of 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).