4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one

C28H27N3O2 — CID 118556646

IUPAC4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H27N3O2/c32-26(31-16-14-22(15-17-31)18-20-6-2-1-3-7-20)19-21-10-12-23(13-11-21)27-24-8-4-5-9-25(24)28(33)30-29-27/h1-13,22H,14-19H2,(H,30,33)
InChIKeyUSONZESYPWDWEP-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one

4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one (PubChem CID 118556646) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
PubChem CID118556646
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H27N3O2/c32-26(31-16-14-22(15-17-31)18-20-6-2-1-3-7-20)19-21-10-12-23(13-11-21)27-24-8-4-5-9-25(24)28(33)30-29-27/h1-13,22H,14-19H2,(H,30,33)
InChIKeyUSONZESYPWDWEP-UHFFFAOYSA-N
XLogP4.61
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one
CID 92648935
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one
CID 2946263
4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 118556549
2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2001510
4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 2362965
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
3-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-3-oxopropanamide
CID 108946418
1-(4-benzylpiperidin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 39081188
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4566190

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one (CID 118556646) is 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one is O=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The InChIKey is USONZESYPWDWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c32-26(31-16-14-22(15-17-31)18-20-6-2-1-3-7-20)19-21-10-12-23(13-11-21)27-24-8-4-5-9-25(24)28(33)30-29-27/h1-13,22H,14-19H2,(H,30,33).
What are the key properties of 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one has a molecular weight of 437.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118556646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).