4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one

C25H27N3O3 — CID 55501102

IUPAC4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
SMILESCC(C)Cn1nc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H27N3O3/c1-17(2)16-28-24(30)21-11-7-6-10-20(21)22(26-28)25(31)27-14-12-19(13-15-27)23(29)18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3
InChIKeyFPDBTRBSSBOVTO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.79
Rot. Bonds5

About 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one

4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one (PubChem CID 55501102) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
PubChem CID55501102
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
SMILESCC(C)Cn1nc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H27N3O3/c1-17(2)16-28-24(30)21-11-7-6-10-20(21)22(26-28)25(31)27-14-12-19(13-15-27)23(29)18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3
InChIKeyFPDBTRBSSBOVTO-UHFFFAOYSA-N
XLogP3.79
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
4-(3-aminopyrrolidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 75513715
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119638650
4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 119417936
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 8641571
4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 112836332
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55710882
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55468490
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one?
The IUPAC name of 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one (CID 55501102) is 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one.
What is the SMILES notation for 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one?
The canonical SMILES for 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one is CC(C)Cn1nc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one?
The InChIKey is FPDBTRBSSBOVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17(2)16-28-24(30)21-11-7-6-10-20(21)22(26-28)25(31)27-14-12-19(13-15-27)23(29)18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3.
What are the key properties of 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one?
4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one has a molecular weight of 417.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one is sourced from PubChem (CID 55501102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).