1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C26H33N5O2 — CID 55839935

IUPAC1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)NCc3ccc(CN4CCN(C)CC4)cc3)CCC2=O)c1
InChIInChI=1S/C26H33N5O2/c1-19-4-5-20(2)24(16-19)31-25(32)11-10-23(28-31)26(33)27-17-21-6-8-22(9-7-21)18-30-14-12-29(3)13-15-30/h4-9,16H,10-15,17-18H2,1-3H3,(H,27,33)
InChIKeyIQHXFMWZZNJGCK-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.85
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55839935) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID55839935
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)NCc3ccc(CN4CCN(C)CC4)cc3)CCC2=O)c1
InChIInChI=1S/C26H33N5O2/c1-19-4-5-20(2)24(16-19)31-25(32)11-10-23(28-31)26(33)27-17-21-6-8-22(9-7-21)18-30-14-12-29(3)13-15-30/h4-9,16H,10-15,17-18H2,1-3H3,(H,27,33)
InChIKeyIQHXFMWZZNJGCK-UHFFFAOYSA-N
XLogP2.85
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55742599
1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51072519
N-[2-(cyclopropanecarbonylamino)ethyl]-1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51153065
1-(2,5-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78856979
1-(2,5-dimethylphenyl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43004883
1-(2,5-dimethylphenyl)-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55660924
1-(2,5-dimethylphenyl)-N-[2-(2-methylpropoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60532904
1-(2,5-dimethylphenyl)-6-oxo-N-[3-(pyrimidin-2-ylamino)propyl]-4,5-dihydropyridazine-3-carboxamide
CID 60518761
1-(2,5-dimethylphenyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 37363132
5-amino-2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 120647867
1-(2,5-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 56578186
1-(2,5-dimethylphenyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60535369

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55839935) is 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(C)c(N2N=C(C(=O)NCc3ccc(CN4CCN(C)CC4)cc3)CCC2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is IQHXFMWZZNJGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-4-5-20(2)24(16-19)31-25(32)11-10-23(28-31)26(33)27-17-21-6-8-22(9-7-21)18-30-14-12-29(3)13-15-30/h4-9,16H,10-15,17-18H2,1-3H3,(H,27,33).
What are the key properties of 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55839935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).