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

C25H30N4O2 — CID 55905546

IUPAC4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESCC(C)(C)CCN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H30N4O2/c1-25(2,3)13-14-27-15-17-28(18-16-27)24(31)22-20-11-7-8-12-21(20)23(30)29(26-22)19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3
InChIKeyWCLYLCFQPYQLSY-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.58
Rot. Bonds4

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

4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (PubChem CID 55905546) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
PubChem CID55905546
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESCC(C)(C)CCN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H30N4O2/c1-25(2,3)13-14-27-15-17-28(18-16-27)24(31)22-20-11-7-8-12-21(20)23(30)29(26-22)19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3
InChIKeyWCLYLCFQPYQLSY-UHFFFAOYSA-N
XLogP3.58
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
[4-(3,3-dimethylbutyl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 55905678
N-(3-methoxypropyl)-2-[4-(4-oxo-3-phenylphthalazine-1-carbonyl)piperazin-1-yl]acetamide
CID 55427113
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 31637086
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 55904452
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 9148252
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
2-(4-chlorophenyl)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 15915779
4-oxo-3-phenyl-N-(1-propylpiperidin-4-yl)phthalazine-1-carboxamide
CID 9264776
(2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid
CID 167940096
4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one
CID 3270418

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The IUPAC name of 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (CID 55905546) is 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The canonical SMILES for 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is CC(C)(C)CCN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The InChIKey is WCLYLCFQPYQLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-25(2,3)13-14-27-15-17-28(18-16-27)24(31)22-20-11-7-8-12-21(20)23(30)29(26-22)19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3.
What are the key properties of 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one has a molecular weight of 418.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is sourced from PubChem (CID 55905546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).