3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione

C25H29N5O6 — CID 169054185

IUPAC3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
SMILESNc1cccc(OCCOCCOCCNc2cccc3c(=O)n(C4CCC(=O)NC4=O)ncc23)c1
InChIInChI=1S/C25H29N5O6/c26-17-3-1-4-18(15-17)36-14-13-35-12-11-34-10-9-27-21-6-2-5-19-20(21)16-28-30(25(19)33)22-7-8-23(31)29-24(22)32/h1-6,15-16,22,27H,7-14,26H2,(H,29,31,32)
InChIKeyPJYLRRRWBYHSHY-UHFFFAOYSA-N
MW495.54 g/mol
LogP1.48
Rot. Bonds12

About 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione

3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione (PubChem CID 169054185) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
PubChem CID169054185
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
SMILESNc1cccc(OCCOCCOCCNc2cccc3c(=O)n(C4CCC(=O)NC4=O)ncc23)c1
InChIInChI=1S/C25H29N5O6/c26-17-3-1-4-18(15-17)36-14-13-35-12-11-34-10-9-27-21-6-2-5-19-20(21)16-28-30(25(19)33)22-7-8-23(31)29-24(22)32/h1-6,15-16,22,27H,7-14,26H2,(H,29,31,32)
InChIKeyPJYLRRRWBYHSHY-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': '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-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142060
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166141933
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-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 170209294
tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate
CID 166142025
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]oxyethyl carbamate
CID 175430666
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
4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 131999707
4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 166681219
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 169450028
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(3-hydroxypropoxy)ethoxy]ethylamino]isoindole-1,3-dione
CID 166152544

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione (CID 169054185) is 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione is Nc1cccc(OCCOCCOCCNc2cccc3c(=O)n(C4CCC(=O)NC4=O)ncc23)c1.
What is the InChIKey of 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The InChIKey is PJYLRRRWBYHSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c26-17-3-1-4-18(15-17)36-14-13-35-12-11-34-10-9-27-21-6-2-5-19-20(21)16-28-30(25(19)33)22-7-8-23(31)29-24(22)32/h1-6,15-16,22,27H,7-14,26H2,(H,29,31,32).
What are the key properties of 3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?
3-[5-[2-[2-[2-(3-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-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169054185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).