4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one

C25H25N5O2 — CID 25271542

IUPAC4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESCOc1cccc(N2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3N)CC2)c1
InChIInChI=1S/C25H25N5O2/c1-32-19-6-4-5-18(16-19)29-11-13-30(14-12-29)23-10-9-17(15-22(23)26)24-20-7-2-3-8-21(20)25(31)28-27-24/h2-10,15-16H,11-14,26H2,1H3,(H,28,31)
InChIKeyUDIXQGHVCYUDGB-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.51
Rot. Bonds4

About 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one

4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one (PubChem CID 25271542) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
PubChem CID25271542
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESCOc1cccc(N2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3N)CC2)c1
InChIInChI=1S/C25H25N5O2/c1-32-19-6-4-5-18(16-19)29-11-13-30(14-12-29)23-10-9-17(15-22(23)26)24-20-7-2-3-8-21(20)25(31)28-27-24/h2-10,15-16H,11-14,26H2,1H3,(H,28,31)
InChIKeyUDIXQGHVCYUDGB-UHFFFAOYSA-N
XLogP3.51
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one
CID 11668429
4-(3-aminophenyl)-2H-phthalazin-1-one;hydrochloride
CID 157040138
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
CID 90706844
1-(3-methoxyphenyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]triazole-4-carboxamide
CID 90299379
4-(4-methoxy-2-methylphenyl)-2H-phthalazin-1-one
CID 106518613
4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
CID 139531388
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
1-(1H-indazol-3-yl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 75465534
2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridin-3-amine
CID 19627773
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one (CID 25271542) is 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one is COc1cccc(N2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3N)CC2)c1.
What is the InChIKey of 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one?
The InChIKey is UDIXQGHVCYUDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-32-19-6-4-5-18(16-19)29-11-13-30(14-12-29)23-10-9-17(15-22(23)26)24-20-7-2-3-8-21(20)25(31)28-27-24/h2-10,15-16H,11-14,26H2,1H3,(H,28,31).
What are the key properties of 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one?
4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one has a molecular weight of 427.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[4-(3-methoxyphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25271542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).