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

C28H26ClN3O2 — CID 2946263

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H26ClN3O2/c29-23-12-10-22(11-13-23)27-24-8-4-5-9-25(24)28(34)32(30-27)19-26(33)31-16-14-21(15-17-31)18-20-6-2-1-3-7-20/h1-13,21H,14-19H2
InChIKeyYACAXPXUCHJXSB-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.20
Rot. Bonds5

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

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one (PubChem CID 2946263) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one
PubChem CID2946263
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H26ClN3O2/c29-23-12-10-22(11-13-23)27-24-8-4-5-9-25(24)28(34)32(30-27)19-26(33)31-16-14-21(15-17-31)18-20-6-2-1-3-7-20/h1-13,21H,14-19H2
InChIKeyYACAXPXUCHJXSB-UHFFFAOYSA-N
XLogP5.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2001510
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
CID 95711456
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 16811870
4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 118556646
N-benzyl-3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propanamide
CID 1287300
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]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589
6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-7-one
CID 6620003
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 72892602
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one (CID 2946263) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one is O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one?
The InChIKey is YACAXPXUCHJXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c29-23-12-10-22(11-13-23)27-24-8-4-5-9-25(24)28(34)32(30-27)19-26(33)31-16-14-21(15-17-31)18-20-6-2-1-3-7-20/h1-13,21H,14-19H2.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one has a molecular weight of 471.99 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one is sourced from PubChem (CID 2946263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).