N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide

C25H23N3O3 — CID 1108555

IUPACN-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C25H23N3O3/c1-16(29)26-17-8-10-18(11-9-17)28-24(30)20-7-5-6-19-22(27-14-3-2-4-15-27)13-12-21(23(19)20)25(28)31/h5-13H,2-4,14-15H2,1H3,(H,26,29)
InChIKeyVYYNBYGHSVOKPU-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.59
Rot. Bonds3

About N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide

N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide (PubChem CID 1108555) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
PubChem CID1108555
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C25H23N3O3/c1-16(29)26-17-8-10-18(11-9-17)28-24(30)20-7-5-6-19-22(27-14-3-2-4-15-27)13-12-21(23(19)20)25(28)31/h5-13H,2-4,14-15H2,1H3,(H,26,29)
InChIKeyVYYNBYGHSVOKPU-UHFFFAOYSA-N
XLogP4.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1014226
N-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetamide
CID 5202158
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
2-[9-benzyl-6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)carbazol-3-yl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101223130
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 23912967
2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1367305
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472264
6,13-bis(4-piperidin-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 12770234
3-[2-(4-acetamidophenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
CID 126008640

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide (CID 1108555) is N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)cc1.
What is the InChIKey of N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide?
The InChIKey is VYYNBYGHSVOKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16(29)26-17-8-10-18(11-9-17)28-24(30)20-7-5-6-19-22(27-14-3-2-4-15-27)13-12-21(23(19)20)25(28)31/h5-13H,2-4,14-15H2,1H3,(H,26,29).
What are the key properties of N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide?
N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide has a molecular weight of 413.48 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide is sourced from PubChem (CID 1108555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).