1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile

C22H20N4O3 — CID 123889880

IUPAC1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
SMILESCc1ccc(Oc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCC(C#N)CC1
InChIInChI=1S/C22H20N4O3/c1-14-6-7-16(12-19(14)22(28)26-10-8-15(13-23)9-11-26)29-21-18-5-3-2-4-17(18)20(27)24-25-21/h2-7,12,15H,8-11H2,1H3,(H,24,27)
InChIKeyPVFYWBBWOOWRPW-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.40
Rot. Bonds3

About 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile

1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile (PubChem CID 123889880) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
PubChem CID123889880
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
SMILESCc1ccc(Oc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCC(C#N)CC1
InChIInChI=1S/C22H20N4O3/c1-14-6-7-16(12-19(14)22(28)26-10-8-15(13-23)9-11-26)29-21-18-5-3-2-4-17(18)20(27)24-25-21/h2-7,12,15H,8-11H2,1H3,(H,24,27)
InChIKeyPVFYWBBWOOWRPW-UHFFFAOYSA-N
XLogP3.40
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-cyclopropylpiperazine-1-carbonyl)-4-fluorophenoxy]-2H-phthalazin-1-one
CID 154441497
4-[4-fluoro-3-[4-[3-(methylamino)propanoyl]piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71678482
1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile
CID 49064705
4-[4-fluoro-3-[4-(2-propylpentanoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677986
4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 141312130
4-[3-[4-(furan-3-carbonyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71677985
4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71598779
1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-4-carbonitrile
CID 47086841
1-(2-acetylbenzoyl)piperidine-4-carbonitrile
CID 91781325
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one
CID 135074583
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile (CID 123889880) is 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile is Cc1ccc(Oc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile?
The InChIKey is PVFYWBBWOOWRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-6-7-16(12-19(14)22(28)26-10-8-15(13-23)9-11-26)29-21-18-5-3-2-4-17(18)20(27)24-25-21/h2-7,12,15H,8-11H2,1H3,(H,24,27).
What are the key properties of 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile?
1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 123889880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).