4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

C22H18N6O4 — CID 167744195

IUPAC4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H18N6O4/c29-19-15-7-3-1-5-13(15)17(23-25-19)21(31)27-9-11-28(12-10-27)22(32)18-14-6-2-4-8-16(14)20(30)26-24-18/h1-8H,9-12H2,(H,25,29)(H,26,30)
InChIKeyFRSFPNOKNZCKTE-UHFFFAOYSA-N
MW430.42 g/mol
LogP0.76
Rot. Bonds2

About 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 167744195) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID167744195
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H18N6O4/c29-19-15-7-3-1-5-13(15)17(23-25-19)21(31)27-9-11-28(12-10-27)22(32)18-14-6-2-4-8-16(14)20(30)26-24-18/h1-8H,9-12H2,(H,25,29)(H,26,30)
InChIKeyFRSFPNOKNZCKTE-UHFFFAOYSA-N
XLogP0.76
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2118213
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2557287
4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 18138912
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 38417984
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 46684946

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (CID 167744195) is 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is FRSFPNOKNZCKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4/c29-19-15-7-3-1-5-13(15)17(23-25-19)21(31)27-9-11-28(12-10-27)22(32)18-14-6-2-4-8-16(14)20(30)26-24-18/h1-8H,9-12H2,(H,25,29)(H,26,30).
What are the key properties of 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 430.42 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 167744195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).