4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one

C29H30N4O2 — CID 51545065

IUPAC4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C29H30N4O2/c1-21(2)33-28(34)25-16-10-9-15-24(25)26(30-33)29(35)32-19-17-31(18-20-32)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,27H,17-20H2,1-2H3
InChIKeyQIQWUZKWQWVNIE-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.52
Rot. Bonds5

About 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one

4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one (PubChem CID 51545065) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
PubChem CID51545065
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C29H30N4O2/c1-21(2)33-28(34)25-16-10-9-15-24(25)26(30-33)29(35)32-19-17-31(18-20-32)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,27H,17-20H2,1-2H3
InChIKeyQIQWUZKWQWVNIE-UHFFFAOYSA-N
XLogP4.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 55447504
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
(3S)-3-methyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 124682748
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
CID 2551523
2-propan-2-yl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 138999284
2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
CID 51262953
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2528308

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one (CID 51545065) is 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one is CC(C)n1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The InChIKey is QIQWUZKWQWVNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-21(2)33-28(34)25-16-10-9-15-24(25)26(30-33)29(35)32-19-17-31(18-20-32)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,27H,17-20H2,1-2H3.
What are the key properties of 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one has a molecular weight of 466.59 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 51545065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).