4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one

C26H27N5O — CID 25271210

IUPAC4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESCc1ccc(C)c(N2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3N)CC2)c1
InChIInChI=1S/C26H27N5O/c1-17-7-8-18(2)24(15-17)31-13-11-30(12-14-31)23-10-9-19(16-22(23)27)25-20-5-3-4-6-21(20)26(32)29-28-25/h3-10,15-16H,11-14,27H2,1-2H3,(H,29,32)
InChIKeyHWLZNFAKTWVPAR-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.12
Rot. Bonds3

About 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one

4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one (PubChem CID 25271210) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
PubChem CID25271210
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one
SMILESCc1ccc(C)c(N2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3N)CC2)c1
InChIInChI=1S/C26H27N5O/c1-17-7-8-18(2)24(15-17)31-13-11-30(12-14-31)23-10-9-19(16-22(23)27)25-20-5-3-4-6-21(20)26(32)29-28-25/h3-10,15-16H,11-14,27H2,1-2H3,(H,29,32)
InChIKeyHWLZNFAKTWVPAR-UHFFFAOYSA-N
XLogP4.12
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one (CID 25271210) is 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one is Cc1ccc(C)c(N2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3N)CC2)c1.
What is the InChIKey of 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one?
The InChIKey is HWLZNFAKTWVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-17-7-8-18(2)24(15-17)31-13-11-30(12-14-31)23-10-9-19(16-22(23)27)25-20-5-3-4-6-21(20)26(32)29-28-25/h3-10,15-16H,11-14,27H2,1-2H3,(H,29,32).
What are the key properties of 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one?
4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one has a molecular weight of 425.54 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25271210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).