N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide

C22H24N4O3 — CID 25391675

IUPACN-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C22H24N4O3/c1-25(14-15-5-8-17(9-6-15)26-11-3-2-4-12-26)22(29)16-7-10-18-19(13-16)21(28)24-23-20(18)27/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)(H,24,28)
InChIKeyKMTKAUDFQGMQFJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.48
Rot. Bonds4

About N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide

N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide (PubChem CID 25391675) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide.

Molecular Properties

Compound NameN-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide
PubChem CID25391675
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C22H24N4O3/c1-25(14-15-5-8-17(9-6-15)26-11-3-2-4-12-26)22(29)16-7-10-18-19(13-16)21(28)24-23-20(18)27/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)(H,24,28)
InChIKeyKMTKAUDFQGMQFJ-UHFFFAOYSA-N
XLogP2.48
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 24551926
3,4,5-trimethoxy-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 24551923
N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 34470728
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427153
N-methyl-6-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1H-pyridazine-3-carboxamide
CID 31660617
3-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231414
N-methyl-3-oxo-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 18072731
N,5-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrazine-2-carboxamide
CID 24551928
N-methyl-2-(methylamino)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 61254195
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 31661125
N-methyl-4-(oxolan-2-ylmethoxy)-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 46662287
3,5-dimethyl-N-[2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 24551977

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide?
The IUPAC name of N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide (CID 25391675) is N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide.
What is the SMILES notation for N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide?
The canonical SMILES for N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide is CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1.
What is the InChIKey of N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide?
The InChIKey is KMTKAUDFQGMQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-25(14-15-5-8-17(9-6-15)26-11-3-2-4-12-26)22(29)16-7-10-18-19(13-16)21(28)24-23-20(18)27/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide?
N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,4-dioxo-N-[(4-piperidin-1-ylphenyl)methyl]-2,3-dihydrophthalazine-6-carboxamide is sourced from PubChem (CID 25391675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).