4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one

C22H20N6O3 — CID 95803861

IUPAC4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H](c2nc(-c3cccnc3)no2)C1
InChIInChI=1S/C22H20N6O3/c29-19(11-18-16-7-1-2-8-17(16)21(30)26-25-18)28-10-4-6-15(13-28)22-24-20(27-31-22)14-5-3-9-23-12-14/h1-3,5,7-9,12,15H,4,6,10-11,13H2,(H,26,30)/t15-/m0/s1
InChIKeySDVFHKYGYPHDFU-HNNXBMFYSA-N
MW416.44 g/mol
LogP2.32
Rot. Bonds4

About 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one

4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one (PubChem CID 95803861) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one
PubChem CID95803861
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H](c2nc(-c3cccnc3)no2)C1
InChIInChI=1S/C22H20N6O3/c29-19(11-18-16-7-1-2-8-17(16)21(30)26-25-18)28-10-4-6-15(13-28)22-24-20(27-31-22)14-5-3-9-23-12-14/h1-3,5,7-9,12,15H,4,6,10-11,13H2,(H,26,30)/t15-/m0/s1
InChIKeySDVFHKYGYPHDFU-HNNXBMFYSA-N
XLogP2.32
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

3-pyridin-3-yl-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 91768791
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 87053047
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 131940354
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 9070423
4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 146087780
2-(2-fluorophenyl)-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 95148946
4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 110214576
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
2-(4-fluorophenyl)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 66618684
(1-methylindol-6-yl)-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97198977
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]hexan-1-one
CID 4037944
2-methoxy-1-[(3R)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 97456697

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one (CID 95803861) is 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one is O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H](c2nc(-c3cccnc3)no2)C1.
What is the InChIKey of 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one?
The InChIKey is SDVFHKYGYPHDFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N6O3/c29-19(11-18-16-7-1-2-8-17(16)21(30)26-25-18)28-10-4-6-15(13-28)22-24-20(27-31-22)14-5-3-9-23-12-14/h1-3,5,7-9,12,15H,4,6,10-11,13H2,(H,26,30)/t15-/m0/s1.
What are the key properties of 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one?
4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one has a molecular weight of 416.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[(3S)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 95803861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).