3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione

C24H28N4O5 — CID 166648900

IUPAC3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1c(O)ccc2cc(OCCN3CCN(C(C)=O)CC3)ccc12)C1CCC(=O)NC1=O
InChIInChI=1S/C24H28N4O5/c1-15(29)28-10-8-27(9-11-28)12-13-33-17-3-4-18-16(14-17)2-6-20(30)22(18)23(25)19-5-7-21(31)26-24(19)32/h2-4,6,14,19,25,30H,5,7-13H2,1H3,(H,26,31,32)/b25-23+
InChIKeyHKYPDGDECMOOHI-WJTDDFOZSA-N
MW452.51 g/mol
LogP1.51
Rot. Bonds6

About 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione

3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione (PubChem CID 166648900) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione
PubChem CID166648900
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1c(O)ccc2cc(OCCN3CCN(C(C)=O)CC3)ccc12)C1CCC(=O)NC1=O
InChIInChI=1S/C24H28N4O5/c1-15(29)28-10-8-27(9-11-28)12-13-33-17-3-4-18-16(14-17)2-6-20(30)22(18)23(25)19-5-7-21(31)26-24(19)32/h2-4,6,14,19,25,30H,5,7-13H2,1H3,(H,26,31,32)/b25-23+
InChIKeyHKYPDGDECMOOHI-WJTDDFOZSA-N
XLogP1.51
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[5-(2,6-dioxopiperidine-3-carboximidoyl)-6-hydroxynaphthalen-2-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 175626102
7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one
CID 141281104
(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167000970
1-[4-[2-(4-methylsulfanylquinazolin-7-yl)oxyethyl]piperazin-1-yl]ethanone
CID 10215430
3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648831
(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazine-1-carboxylate
CID 156820716
1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 175632118
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649129
2-hydroxy-6-(8-methoxyoctoxy)naphthalene-1-carboxylic acid
CID 57045000

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione (CID 166648900) is 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione is [H]/N=C(/c1c(O)ccc2cc(OCCN3CCN(C(C)=O)CC3)ccc12)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione?
The InChIKey is HKYPDGDECMOOHI-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-15(29)28-10-8-27(9-11-28)12-13-33-17-3-4-18-16(14-17)2-6-20(30)22(18)23(25)19-5-7-21(31)26-24(19)32/h2-4,6,14,19,25,30H,5,7-13H2,1H3,(H,26,31,32)/b25-23+.
What are the key properties of 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione?
3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione has a molecular weight of 452.51 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione is sourced from PubChem (CID 166648900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).