1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C22H33N5O2 — CID 51953298

IUPAC1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)[C@@H](CNC(=O)C1=NN(Cc2ccccc2)C(=O)CC1)N1CCN(C)CC1
InChIInChI=1S/C22H33N5O2/c1-17(2)20(26-13-11-25(3)12-14-26)15-23-22(29)19-9-10-21(28)27(24-19)16-18-7-5-4-6-8-18/h4-8,17,20H,9-16H2,1-3H3,(H,23,29)/t20-/m1/s1
InChIKeyYLQMXFRSYBUTDU-HXUWFJFHSA-N
MW399.54 g/mol
LogP1.55
Rot. Bonds7

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

1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 51953298) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID51953298
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCC(C)[C@@H](CNC(=O)C1=NN(Cc2ccccc2)C(=O)CC1)N1CCN(C)CC1
InChIInChI=1S/C22H33N5O2/c1-17(2)20(26-13-11-25(3)12-14-26)15-23-22(29)19-9-10-21(28)27(24-19)16-18-7-5-4-6-8-18/h4-8,17,20H,9-16H2,1-3H3,(H,23,29)/t20-/m1/s1
InChIKeyYLQMXFRSYBUTDU-HXUWFJFHSA-N
XLogP1.55
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-oxo-2-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 2951003
N-benzyl-2-[2-(1-methyl-4-piperidinylidene)hydrazino]-2-oxoacetamide
CID 2854714
N-[2-(2-methylpiperidin-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3237431
N'-(1-benzyl-4-piperidinylidene)hexanohydrazide
CID 3385093
6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone
CID 24817179
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanamide
CID 3236030
N-{2-[Bis(2-methylpropyl)amino]ethyl}-3-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)propanamide
CID 16034339
n-(4-Methylbenzyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
CID 3291050
2-(2-cyclododecylidenehydrazino)-2-oxo-N-(1-phenylethyl)acetamide
CID 5150993
1-(L-leucyl)-N-{(2S)-3-methyl-1-oxo-1-[(1-phenylethyl)amino]butan-2-yl}piperidine-4-carboxamide
CID 16402875
(2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 57390796
2-[4-(1-benzyl-6-oxopyridazine-3-carbonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 17547767

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 51953298) is 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC(C)[C@@H](CNC(=O)C1=NN(Cc2ccccc2)C(=O)CC1)N1CCN(C)CC1.
What is the InChIKey of 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is YLQMXFRSYBUTDU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17(2)20(26-13-11-25(3)12-14-26)15-23-22(29)19-9-10-21(28)27(24-19)16-18-7-5-4-6-8-18/h4-8,17,20H,9-16H2,1-3H3,(H,23,29)/t20-/m1/s1.
What are the key properties of 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 51953298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).