1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione

C22H27N5O5 — CID 55447504

IUPAC1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC(C)n1nc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H27N5O5/c1-15(2)27-19(28)17-6-4-3-5-16(17)18(23-27)20(29)24-7-9-25(10-8-24)21(30)22(31)26-11-13-32-14-12-26/h3-6,15H,7-14H2,1-2H3
InChIKeyZXZMQITXXZFYKK-UHFFFAOYSA-N
MW441.49 g/mol
LogP0.12
Rot. Bonds2

About 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 55447504) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID55447504
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC(C)n1nc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H27N5O5/c1-15(2)27-19(28)17-6-4-3-5-16(17)18(23-27)20(29)24-7-9-25(10-8-24)21(30)22(31)26-11-13-32-14-12-26/h3-6,15H,7-14H2,1-2H3
InChIKeyZXZMQITXXZFYKK-UHFFFAOYSA-N
XLogP0.12
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 87029858
2-propan-2-yl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 138999284
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2528308
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
CID 51262953
4-[4-(4-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 139008351

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 55447504) is 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione is CC(C)n1nc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c2ccccc2c1=O.
What is the InChIKey of 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is ZXZMQITXXZFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-15(2)27-19(28)17-6-4-3-5-16(17)18(23-27)20(29)24-7-9-25(10-8-24)21(30)22(31)26-11-13-32-14-12-26/h3-6,15H,7-14H2,1-2H3.
What are the key properties of 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 441.49 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 55447504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).