4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one

C28H26N4O5 — CID 55904452

IUPAC4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c(OC)c1
InChIInChI=1S/C28H26N4O5/c1-36-20-12-13-23(24(18-20)37-2)26(33)30-14-16-31(17-15-30)28(35)25-21-10-6-7-11-22(21)27(34)32(29-25)19-8-4-3-5-9-19/h3-13,18H,14-17H2,1-2H3
InChIKeyNWLGLSWNNNEYTL-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.00
Rot. Bonds5

About 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one

4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (PubChem CID 55904452) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
PubChem CID55904452
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c(OC)c1
InChIInChI=1S/C28H26N4O5/c1-36-20-12-13-23(24(18-20)37-2)26(33)30-14-16-31(17-15-30)28(35)25-21-10-6-7-11-22(21)27(34)32(29-25)19-8-4-3-5-9-19/h3-13,18H,14-17H2,1-2H3
InChIKeyNWLGLSWNNNEYTL-UHFFFAOYSA-N
XLogP3.00
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
2-(2,4-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 22333973
2-(3,5-dimethoxyphenyl)-4-(morpholine-4-carbonyl)phthalazin-1-one
CID 4249553
2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 55903564
2-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 3443205
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one
CID 3270418
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 55905546
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The IUPAC name of 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (CID 55904452) is 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The canonical SMILES for 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is COc1ccc(C(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c(OC)c1.
What is the InChIKey of 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The InChIKey is NWLGLSWNNNEYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-36-20-12-13-23(24(18-20)37-2)26(33)30-14-16-31(17-15-30)28(35)25-21-10-6-7-11-22(21)27(34)32(29-25)19-8-4-3-5-9-19/h3-13,18H,14-17H2,1-2H3.
What are the key properties of 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one has a molecular weight of 498.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is sourced from PubChem (CID 55904452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).