5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid

C18H22N2O4 — CID 119234430

IUPAC5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCCC(=O)O
InChIInChI=1S/C18H22N2O4/c1-13(21)20-11-9-14-6-2-3-7-15(14)16(20)12-17(22)19-10-5-4-8-18(23)24/h2-3,6-7,9,11,16H,4-5,8,10,12H2,1H3,(H,19,22)(H,23,24)
InChIKeySKAWSCNOZPZNNO-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.32
Rot. Bonds7

About 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid

5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid (PubChem CID 119234430) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
PubChem CID119234430
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCCC(=O)O
InChIInChI=1S/C18H22N2O4/c1-13(21)20-11-9-14-6-2-3-7-15(14)16(20)12-17(22)19-10-5-4-8-18(23)24/h2-3,6-7,9,11,16H,4-5,8,10,12H2,1H3,(H,19,22)(H,23,24)
InChIKeySKAWSCNOZPZNNO-UHFFFAOYSA-N
XLogP2.32
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.32
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

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
CID 60566558
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 51317292
benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
CID 51238546
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide
CID 94632794
(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 124682868

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid (CID 119234430) is 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is SKAWSCNOZPZNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(21)20-11-9-14-6-2-3-7-15(14)16(20)12-17(22)19-10-5-4-8-18(23)24/h2-3,6-7,9,11,16H,4-5,8,10,12H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid?
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119234430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).