4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one

C19H23N5O2 — CID 95218016

IUPAC4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one
SMILESC[C@@H](c1nc(CC2CCN(C)CC2)no1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H23N5O2/c1-12(17-14-5-3-4-6-15(14)18(25)22-21-17)19-20-16(23-26-19)11-13-7-9-24(2)10-8-13/h3-6,12-13H,7-11H2,1-2H3,(H,22,25)/t12-/m1/s1
InChIKeyCRUCINHLFLCZGL-GFCCVEGCSA-N
MW353.43 g/mol
LogP2.34
Rot. Bonds4

About 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one

4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one (PubChem CID 95218016) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one
PubChem CID95218016
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one
SMILESC[C@@H](c1nc(CC2CCN(C)CC2)no1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H23N5O2/c1-12(17-14-5-3-4-6-15(14)18(25)22-21-17)19-20-16(23-26-19)11-13-7-9-24(2)10-8-13/h3-6,12-13H,7-11H2,1-2H3,(H,22,25)/t12-/m1/s1
InChIKeyCRUCINHLFLCZGL-GFCCVEGCSA-N
XLogP2.34
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one (CID 95218016) is 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one is C[C@@H](c1nc(CC2CCN(C)CC2)no1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one?
The InChIKey is CRUCINHLFLCZGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12(17-14-5-3-4-6-15(14)18(25)22-21-17)19-20-16(23-26-19)11-13-7-9-24(2)10-8-13/h3-6,12-13H,7-11H2,1-2H3,(H,22,25)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one?
4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one has a molecular weight of 353.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 95218016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).