2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

C24H29BrN4O3 — CID 59574243

IUPAC2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cn1ncc(OCCC23CC4CC(CC(C4)C2)C3)c(Br)c1=O)NCc1ccncc1
InChIInChI=1S/C24H29BrN4O3/c25-22-20(32-6-3-24-10-17-7-18(11-24)9-19(8-17)12-24)14-28-29(23(22)31)15-21(30)27-13-16-1-4-26-5-2-16/h1-2,4-5,14,17-19H,3,6-13,15H2,(H,27,30)
InChIKeyRAYPTCRNIZPVNE-UHFFFAOYSA-N
MW501.43 g/mol
LogP3.70
Rot. Bonds8

About 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 59574243) has the molecular formula C24H29BrN4O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID59574243
Molecular FormulaC24H29BrN4O3
Molecular Weight501.43 g/mol
Exact Mass500.14
IUPAC Name2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cn1ncc(OCCC23CC4CC(CC(C4)C2)C3)c(Br)c1=O)NCc1ccncc1
InChIInChI=1S/C24H29BrN4O3/c25-22-20(32-6-3-24-10-17-7-18(11-24)9-19(8-17)12-24)14-28-29(23(22)31)15-21(30)27-13-16-1-4-26-5-2-16/h1-2,4-5,14,17-19H,3,6-13,15H2,(H,27,30)
InChIKeyRAYPTCRNIZPVNE-UHFFFAOYSA-N
XLogP3.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 59574270
2-(4,5-dibromo-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 59574387
2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 59574664
2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 70830950
2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 70830888
2-[5-bromo-6-oxo-4-(2,4,4-trimethylpentan-2-ylamino)pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 59574376
2-[5-ethylsulfanyl-6-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 143799908
4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one
CID 59574449
2-[5-bromo-4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethoxy]-6-oxopyridazin-1-yl]acetaldehyde
CID 143799775
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide
CID 70830878
cis-(2R,6S)-1,1,2,3,6-pentamethylcyclohexane;2-(4,5-diamino-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 143799816
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 59574488

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 59574243) is 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(Cn1ncc(OCCC23CC4CC(CC(C4)C2)C3)c(Br)c1=O)NCc1ccncc1.
What is the InChIKey of 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is RAYPTCRNIZPVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O3/c25-22-20(32-6-3-24-10-17-7-18(11-24)9-19(8-17)12-24)14-28-29(23(22)31)15-21(30)27-13-16-1-4-26-5-2-16/h1-2,4-5,14,17-19H,3,6-13,15H2,(H,27,30).
What are the key properties of 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 501.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 59574243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).