2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C23H26N3O3+ — CID 9143586

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C23H25N3O3/c27-21(16-26-22(28)13-17-7-3-4-10-20(17)23(26)29)24-14-18-8-1-2-9-19(18)15-25-11-5-6-12-25/h1-4,7-10H,5-6,11-16H2,(H,24,27)/p+1
InChIKeyNTKWEPSUBUJALR-UHFFFAOYSA-O
MW392.48 g/mol
LogP0.71
Rot. Bonds6

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 9143586) has the molecular formula C23H26N3O3+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID9143586
Molecular FormulaC23H26N3O3+
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C23H25N3O3/c27-21(16-26-22(28)13-17-7-3-4-10-20(17)23(26)29)24-14-18-8-1-2-9-19(18)15-25-11-5-6-12-25/h1-4,7-10H,5-6,11-16H2,(H,24,27)/p+1
InChIKeyNTKWEPSUBUJALR-UHFFFAOYSA-O
XLogP0.71
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.71
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-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968889
N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9305460
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 9365776
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-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide
CID 9185264
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
N'-benzyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-phenylacetohydrazide
CID 9206637
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9425239
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9293148
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 9143586) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is O=C(CN1C(=O)Cc2ccccc2C1=O)NCc1ccccc1C[NH+]1CCCC1.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is NTKWEPSUBUJALR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O3/c27-21(16-26-22(28)13-17-7-3-4-10-20(17)23(26)29)24-14-18-8-1-2-9-19(18)15-25-11-5-6-12-25/h1-4,7-10H,5-6,11-16H2,(H,24,27)/p+1.
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 0.71, 6 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-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 9143586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).