3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione

C24H32N6O6 — CID 166142021

IUPAC3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2ncc3cccc(NCCOCCOCCC(=O)N4CCNCC4)c3c2=O)C(=O)N1
InChIInChI=1S/C24H32N6O6/c31-20-5-4-19(23(33)28-20)30-24(34)22-17(16-27-30)2-1-3-18(22)26-9-13-36-15-14-35-12-6-21(32)29-10-7-25-8-11-29/h1-3,16,19,25-26H,4-15H2,(H,28,31,33)
InChIKeyLHWROXFYABSKHX-UHFFFAOYSA-N
MW500.56 g/mol
LogP-0.36
Rot. Bonds11

About 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione

3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione (PubChem CID 166142021) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione
PubChem CID166142021
Molecular FormulaC24H32N6O6
Molecular Weight500.56 g/mol
Exact Mass500.24
IUPAC Name3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2ncc3cccc(NCCOCCOCCC(=O)N4CCNCC4)c3c2=O)C(=O)N1
InChIInChI=1S/C24H32N6O6/c31-20-5-4-19(23(33)28-20)30-24(34)22-17(16-27-30)2-1-3-18(22)26-9-13-36-15-14-35-12-6-21(32)29-10-7-25-8-11-29/h1-3,16,19,25-26H,4-15H2,(H,28,31,33)
InChIKeyLHWROXFYABSKHX-UHFFFAOYSA-N
XLogP-0.36
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166141933
3-[8-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142063
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
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
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
3-[8-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 171637054
N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide
CID 167296770
3-[5-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 169054185
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione (CID 166142021) is 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione is O=C1CCC(n2ncc3cccc(NCCOCCOCCC(=O)N4CCNCC4)c3c2=O)C(=O)N1.
What is the InChIKey of 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione?
The InChIKey is LHWROXFYABSKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c31-20-5-4-19(23(33)28-20)30-24(34)22-17(16-27-30)2-1-3-18(22)26-9-13-36-15-14-35-12-6-21(32)29-10-7-25-8-11-29/h1-3,16,19,25-26H,4-15H2,(H,28,31,33).
What are the key properties of 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione?
3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione has a molecular weight of 500.56 g/mol, XLogP of -0.36, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166142021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).