2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one

C28H29N5O2 — CID 171381922

IUPAC2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
SMILES[2H]C1([2H])N(C(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)C([2H])([2H])C([2H])([2H])N(c2cccc(C)c2C)C1([2H])[2H]
InChIInChI=1S/C28H29N5O2/c1-20-6-5-9-26(21(20)2)31-14-16-32(17-15-31)27(34)19-33-28(35)24-8-4-3-7-23(24)25(30-33)18-22-10-12-29-13-11-22/h3-13H,14-19H2,1-2H3/i14D2,15D2,16D2,17D2
InChIKeyZOVSUAVLAHSZHG-AZGHYOHESA-N
MW475.62 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one

2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one (PubChem CID 171381922) has the molecular formula C28H29N5O2 and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
PubChem CID171381922
Molecular FormulaC28H29N5O2
Molecular Weight475.62 g/mol
Exact Mass475.28
IUPAC Name2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
SMILES[2H]C1([2H])N(C(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)C([2H])([2H])C([2H])([2H])N(c2cccc(C)c2C)C1([2H])[2H]
InChIInChI=1S/C28H29N5O2/c1-20-6-5-9-26(21(20)2)31-14-16-32(17-15-31)27(34)19-33-28(35)24-8-4-3-7-23(24)25(30-33)18-22-10-12-29-13-11-22/h3-13H,14-19H2,1-2H3/i14D2,15D2,16D2,17D2
InChIKeyZOVSUAVLAHSZHG-AZGHYOHESA-N
XLogP3.35
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one with MolForge

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
CID 5308755
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-propan-2-ylacetamide
CID 6622629
2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one
CID 20875875
4-benzyl-2-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-oxoethyl]phthalazin-1-one
CID 146044386
N-(2,5-dimethylphenyl)-N-methyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875830
N-butyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875787
N-(2-methyl-3-nitrophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 46258676
N-(5-chloro-2-methylphenyl)-N-methyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875814
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4910274
N-(4-fluorophenyl)-N-methyl-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 20875884
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 122175769

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The IUPAC name of 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one (CID 171381922) is 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The canonical SMILES for 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one is [2H]C1([2H])N(C(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)C([2H])([2H])C([2H])([2H])N(c2cccc(C)c2C)C1([2H])[2H].
What is the InChIKey of 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
The InChIKey is ZOVSUAVLAHSZHG-AZGHYOHESA-N. The full InChI is InChI=1S/C28H29N5O2/c1-20-6-5-9-26(21(20)2)31-14-16-32(17-15-31)27(34)19-33-28(35)24-8-4-3-7-23(24)25(30-33)18-22-10-12-29-13-11-22/h3-13H,14-19H2,1-2H3/i14D2,15D2,16D2,17D2.
What are the key properties of 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one?
2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one has a molecular weight of 475.62 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(pyridin-4-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 171381922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).