4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one

C27H26N4O2 — CID 2556063

IUPAC4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESCc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c1C
InChIInChI=1S/C27H26N4O2/c1-19-9-8-14-24(20(19)2)29-15-17-30(18-16-29)27(33)25-22-12-6-7-13-23(22)26(32)31(28-25)21-10-4-3-5-11-21/h3-14H,15-18H2,1-2H3
InChIKeyGQCAVAAGRTYWIH-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.96
Rot. Bonds3

About 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one

4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (PubChem CID 2556063) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
PubChem CID2556063
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESCc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c1C
InChIInChI=1S/C27H26N4O2/c1-19-9-8-14-24(20(19)2)29-15-17-30(18-16-29)27(33)25-22-12-6-7-13-23(22)26(32)31(28-25)21-10-4-3-5-11-21/h3-14H,15-18H2,1-2H3
InChIKeyGQCAVAAGRTYWIH-UHFFFAOYSA-N
XLogP3.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (CID 2556063) is 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is Cc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The InChIKey is GQCAVAAGRTYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-19-9-8-14-24(20(19)2)29-15-17-30(18-16-29)27(33)25-22-12-6-7-13-23(22)26(32)31(28-25)21-10-4-3-5-11-21/h3-14H,15-18H2,1-2H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one has a molecular weight of 438.53 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is sourced from PubChem (CID 2556063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).