2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one

C22H21N5O2 — CID 167851570

IUPAC2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nc(C3CCCNC3)no2)nn1Cc1ccccc1
InChIInChI=1S/C22H21N5O2/c28-22-18-11-5-4-10-17(18)19(25-27(22)14-15-7-2-1-3-8-15)21-24-20(26-29-21)16-9-6-12-23-13-16/h1-5,7-8,10-11,16,23H,6,9,12-14H2
InChIKeyGPWZSNRXOSBNMW-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.96
Rot. Bonds4

About 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one

2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one (PubChem CID 167851570) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one
PubChem CID167851570
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nc(C3CCCNC3)no2)nn1Cc1ccccc1
InChIInChI=1S/C22H21N5O2/c28-22-18-11-5-4-10-17(18)19(25-27(22)14-15-7-2-1-3-8-15)21-24-20(26-29-21)16-9-6-12-23-13-16/h1-5,7-8,10-11,16,23H,6,9,12-14H2
InChIKeyGPWZSNRXOSBNMW-UHFFFAOYSA-N
XLogP2.96
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one?
The IUPAC name of 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one (CID 167851570) is 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one is O=c1c2ccccc2c(-c2nc(C3CCCNC3)no2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one?
The InChIKey is GPWZSNRXOSBNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-22-18-11-5-4-10-17(18)19(25-27(22)14-15-7-2-1-3-8-15)21-24-20(26-29-21)16-9-6-12-23-13-16/h1-5,7-8,10-11,16,23H,6,9,12-14H2.
What are the key properties of 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one?
2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one has a molecular weight of 387.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one is sourced from PubChem (CID 167851570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).