N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide

C21H21ClN4O2 — CID 4820411

IUPACN-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H21ClN4O2/c1-25-21(28)16-8-4-3-7-15(16)19(24-25)20(27)23-17-13-14(22)9-10-18(17)26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,23,27)
InChIKeyMOBIIFGXWOZTGA-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.83
Rot. Bonds3

About N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide

N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 4820411) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID4820411
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H21ClN4O2/c1-25-21(28)16-8-4-3-7-15(16)19(24-25)20(27)23-17-13-14(22)9-10-18(17)26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,23,27)
InChIKeyMOBIIFGXWOZTGA-UHFFFAOYSA-N
XLogP3.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyrrolidin-1-ylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 134008651
1-methyl-N-(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)indazole-3-carboxamide
CID 131937387
N-(5-chloro-2-piperidin-1-ylphenyl)pyridine-4-carboxamide
CID 23149647
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 55658973
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 8913570
N-(5-chloro-2-piperidin-1-ylphenyl)-3,4,5-trimethoxybenzamide
CID 2569806
N-(5-chloro-2-piperidin-1-ylphenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17488366
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2,2-diphenylacetamide
CID 7892275
N-(4,6-dichloro-2-methylpyrimidin-5-yl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4798591

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide (CID 4820411) is N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)c2ccccc2c1=O.
What is the InChIKey of N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is MOBIIFGXWOZTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-25-21(28)16-8-4-3-7-15(16)19(24-25)20(27)23-17-13-14(22)9-10-18(17)26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,23,27).
What are the key properties of N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-piperidin-1-ylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4820411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).