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

C25H26N4O4 — CID 53204093

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C25H26N4O4/c30-24-12-21(14-27-29(24)15-18-5-2-1-3-6-18)28-10-4-7-20(16-28)25(31)26-13-19-8-9-22-23(11-19)33-17-32-22/h1-3,5-6,8-9,11-12,14,20H,4,7,10,13,15-17H2,(H,26,31)
InChIKeyCJGFPYGKCDKBCL-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-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide (PubChem CID 53204093) 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-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
PubChem CID53204093
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-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1
InChIInChI=1S/C25H26N4O4/c30-24-12-21(14-27-29(24)15-18-5-2-1-3-6-18)28-10-4-7-20(16-28)25(31)26-13-19-8-9-22-23(11-19)33-17-32-22/h1-3,5-6,8-9,11-12,14,20H,4,7,10,13,15-17H2,(H,26,31)
InChIKeyCJGFPYGKCDKBCL-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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide (CID 53204093) is N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
The InChIKey is CJGFPYGKCDKBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-24-12-21(14-27-29(24)15-18-5-2-1-3-6-18)28-10-4-7-20(16-28)25(31)26-13-19-8-9-22-23(11-19)33-17-32-22/h1-3,5-6,8-9,11-12,14,20H,4,7,10,13,15-17H2,(H,26,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzyl-6-oxopyridazin-4-yl)piperidine-3-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-3-carboxamide is sourced from PubChem (CID 53204093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).