N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide

C25H26N4O4 — CID 53202288

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1
InChIInChI=1S/C25H26N4O4/c30-24-13-21(15-27-29(24)16-18-4-2-1-3-5-18)28-10-8-20(9-11-28)25(31)26-14-19-6-7-22-23(12-19)33-17-32-22/h1-7,12-13,15,20H,8-11,14,16-17H2,(H,26,31)
InChIKeyNLPJHGYFIJZILJ-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.55
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide (PubChem CID 53202288) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
PubChem CID53202288
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1
InChIInChI=1S/C25H26N4O4/c30-24-13-21(15-27-29(24)16-18-4-2-1-3-5-18)28-10-8-20(9-11-28)25(31)26-14-19-6-7-22-23(12-19)33-17-32-22/h1-7,12-13,15,20H,8-11,14,16-17H2,(H,26,31)
InChIKeyNLPJHGYFIJZILJ-UHFFFAOYSA-N
XLogP2.55
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 5309535
Benzyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 2811287
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3242615
N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 3242002
N-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(3-fluorobenzyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 42161908
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[2-(1-benzylpiperidin-4-yl)ethyl]penta-2,4-dienamide
CID 177374303
N-(2H-1,3-Benzodioxol-5-YL)-1-(1-benzyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidine-3-carboxamide
CID 53204022
1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 2903344
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxybenzyl)piperidine-4-carboxamide
CID 2903356
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(6-oxo-4-phenyl-1,6-dihydropyrimidin-1-yl)acetamide
CID 25883710
1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-6-oxo-N-phenyl-1,6-dihydropyridazine-3-carboxamide
CID 26845048
2-(1-Benzoylpiperidin-4-YL)-N-[(2H-1,3-benzodioxol-5-YL)methyl]acetamide
CID 46294969

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide (CID 53202288) is N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cnn(Cc3ccccc3)c(=O)c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide?
The InChIKey is NLPJHGYFIJZILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-24-13-21(15-27-29(24)16-18-4-2-1-3-5-18)28-10-8-20(9-11-28)25(31)26-14-19-6-7-22-23(12-19)33-17-32-22/h1-7,12-13,15,20H,8-11,14,16-17H2,(H,26,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53202288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).