5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one

C22H25N5O3 — CID 165392990

IUPAC5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one
SMILESO=C(CCOCCc1cccc2c(=O)[nH]ncc12)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25N5O3/c28-21(27-12-10-26(11-13-27)20-6-1-2-9-23-20)8-15-30-14-7-17-4-3-5-18-19(17)16-24-25-22(18)29/h1-6,9,16H,7-8,10-15H2,(H,25,29)
InChIKeyHSNLUCOEOTVPJG-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.62
Rot. Bonds7

About 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one

5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one (PubChem CID 165392990) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one
PubChem CID165392990
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one
SMILESO=C(CCOCCc1cccc2c(=O)[nH]ncc12)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25N5O3/c28-21(27-12-10-26(11-13-27)20-6-1-2-9-23-20)8-15-30-14-7-17-4-3-5-18-19(17)16-24-25-22(18)29/h1-6,9,16H,7-8,10-15H2,(H,25,29)
InChIKeyHSNLUCOEOTVPJG-UHFFFAOYSA-N
XLogP1.62
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393200
5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393091
8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one
CID 165392820
1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 165392566
5-[1,1,1-trifluoro-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-2H-phthalazin-1-one
CID 165392704
1H-indazol-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 166207015
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86924247
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
1-(3-oxopiperazin-1-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 127255241
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one?
The IUPAC name of 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one (CID 165392990) is 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one?
The canonical SMILES for 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one is O=C(CCOCCc1cccc2c(=O)[nH]ncc12)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one?
The InChIKey is HSNLUCOEOTVPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-21(27-12-10-26(11-13-27)20-6-1-2-9-23-20)8-15-30-14-7-17-4-3-5-18-19(17)16-24-25-22(18)29/h1-6,9,16H,7-8,10-15H2,(H,25,29).
What are the key properties of 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one?
5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one has a molecular weight of 407.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 165392990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).