3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione

C25H29N5O6 — CID 166141933

IUPAC3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
SMILESNc1ccc(OCCOCCOCCNc2cccc3cnn(C4CCC(=O)NC4=O)c(=O)c23)cc1
InChIInChI=1S/C25H29N5O6/c26-18-4-6-19(7-5-18)36-15-14-35-13-12-34-11-10-27-20-3-1-2-17-16-28-30(25(33)23(17)20)21-8-9-22(31)29-24(21)32/h1-7,16,21,27H,8-15,26H2,(H,29,31,32)
InChIKeyOMXITWNHZQNPSR-UHFFFAOYSA-N
MW495.54 g/mol
LogP1.48
Rot. Bonds12

About 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione

3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione (PubChem CID 166141933) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
PubChem CID166141933
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
SMILESNc1ccc(OCCOCCOCCNc2cccc3cnn(C4CCC(=O)NC4=O)c(=O)c23)cc1
InChIInChI=1S/C25H29N5O6/c26-18-4-6-19(7-5-18)36-15-14-35-13-12-34-11-10-27-20-3-1-2-17-16-28-30(25(33)23(17)20)21-8-9-22(31)29-24(21)32/h1-7,16,21,27H,8-15,26H2,(H,29,31,32)
InChIKeyOMXITWNHZQNPSR-UHFFFAOYSA-N
XLogP1.48
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride
CID 166141932
3-[8-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142060
3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 170209294
3-[8-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142063
3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione
CID 166142021
3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 169054185
6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
CID 171637123
1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate
CID 175430674
4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 162767698
4-[2-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 162767844
3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 167296974
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione (CID 166141933) is 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione is Nc1ccc(OCCOCCOCCNc2cccc3cnn(C4CCC(=O)NC4=O)c(=O)c23)cc1.
What is the InChIKey of 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The InChIKey is OMXITWNHZQNPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c26-18-4-6-19(7-5-18)36-15-14-35-13-12-34-11-10-27-20-3-1-2-17-16-28-30(25(33)23(17)20)21-8-9-22(31)29-24(21)32/h1-7,16,21,27H,8-15,26H2,(H,29,31,32).
What are the key properties of 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione has a molecular weight of 495.54 g/mol, XLogP of 1.48, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166141933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).