2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide

C19H26N3O3+ — CID 9293148

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
SMILESCCC[NH+]1CCC(NC(=O)CN2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C19H25N3O3/c1-2-9-21-10-7-15(8-11-21)20-17(23)13-22-18(24)12-14-5-3-4-6-16(14)19(22)25/h3-6,15H,2,7-13H2,1H3,(H,20,23)/p+1
InChIKeyKCOQHVBGBPVGPF-UHFFFAOYSA-O
MW344.44 g/mol
LogP-0.22
Rot. Bonds5

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide (PubChem CID 9293148) has the molecular formula C19H26N3O3+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
PubChem CID9293148
Molecular FormulaC19H26N3O3+
Molecular Weight344.44 g/mol
Exact Mass344.20
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
SMILESCCC[NH+]1CCC(NC(=O)CN2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C19H25N3O3/c1-2-9-21-10-7-15(8-11-21)20-17(23)13-22-18(24)12-14-5-3-4-6-16(14)19(22)25/h3-6,15H,2,7-13H2,1H3,(H,20,23)/p+1
InChIKeyKCOQHVBGBPVGPF-UHFFFAOYSA-O
XLogP-0.22
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 8543230
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9264654
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
CID 9473770
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143586
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9322183
N-(4-aminocyclohexyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 119477416
4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229704
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9150265
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide (CID 9293148) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide is CCC[NH+]1CCC(NC(=O)CN2C(=O)Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The InChIKey is KCOQHVBGBPVGPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O3/c1-2-9-21-10-7-15(8-11-21)20-17(23)13-22-18(24)12-14-5-3-4-6-16(14)19(22)25/h3-6,15H,2,7-13H2,1H3,(H,20,23)/p+1.
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide has a molecular weight of 344.44 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide is sourced from PubChem (CID 9293148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).