4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one

C23H27BrN4O3 — CID 59574449

IUPAC4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one
SMILESO=C(CCc1ccncc1)Cn1ncc(NC23CC4CC(CC(O)(C4)C2)C3)c(Br)c1=O
InChIInChI=1S/C23H27BrN4O3/c24-20-19(27-22-8-16-7-17(9-22)11-23(31,10-16)14-22)12-26-28(21(20)30)13-18(29)2-1-15-3-5-25-6-4-15/h3-6,12,16-17,27,31H,1-2,7-11,13-14H2
InChIKeyZTZJUDJUNDPZST-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.10
Rot. Bonds7

About 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one

4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one (PubChem CID 59574449) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one
PubChem CID59574449
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Name4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one
SMILESO=C(CCc1ccncc1)Cn1ncc(NC23CC4CC(CC(O)(C4)C2)C3)c(Br)c1=O
InChIInChI=1S/C23H27BrN4O3/c24-20-19(27-22-8-16-7-17(9-22)11-23(31,10-16)14-22)12-26-28(21(20)30)13-18(29)2-1-15-3-5-25-6-4-15/h3-6,12,16-17,27,31H,1-2,7-11,13-14H2
InChIKeyZTZJUDJUNDPZST-UHFFFAOYSA-N
XLogP3.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one (CID 59574449) is 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one is O=C(CCc1ccncc1)Cn1ncc(NC23CC4CC(CC(O)(C4)C2)C3)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one?
The InChIKey is ZTZJUDJUNDPZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3/c24-20-19(27-22-8-16-7-17(9-22)11-23(31,10-16)14-22)12-26-28(21(20)30)13-18(29)2-1-15-3-5-25-6-4-15/h3-6,12,16-17,27,31H,1-2,7-11,13-14H2.
What are the key properties of 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one?
4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one has a molecular weight of 487.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-hydroxy-1-adamantyl)amino]-2-(2-oxo-4-pyridin-4-ylbutyl)pyridazin-3-one is sourced from PubChem (CID 59574449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).