5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

C23H23BrN4O4 — CID 71730662

IUPAC5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(CN2CC(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C23H23BrN4O4/c1-15-6-16(10-27-11-19(29)12-27)2-5-21(15)22(30)13-28-23(31)7-20(9-26-28)32-14-18-4-3-17(24)8-25-18/h2-9,19,29H,10-14H2,1H3
InChIKeyUPZCOOVXXVJOBX-UHFFFAOYSA-N
MW499.37 g/mol
LogP2.35
Rot. Bonds8

About 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (PubChem CID 71730662) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
PubChem CID71730662
Molecular FormulaC23H23BrN4O4
Molecular Weight499.37 g/mol
Exact Mass498.09
IUPAC Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(CN2CC(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C23H23BrN4O4/c1-15-6-16(10-27-11-19(29)12-27)2-5-21(15)22(30)13-28-23(31)7-20(9-26-28)32-14-18-4-3-17(24)8-25-18/h2-9,19,29H,10-14H2,1H3
InChIKeyUPZCOOVXXVJOBX-UHFFFAOYSA-N
XLogP2.35
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (CID 71730662) is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is Cc1cc(CN2CC(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is UPZCOOVXXVJOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c1-15-6-16(10-27-11-19(29)12-27)2-5-21(15)22(30)13-28-23(31)7-20(9-26-28)32-14-18-4-3-17(24)8-25-18/h2-9,19,29H,10-14H2,1H3.
What are the key properties of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 499.37 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 71730662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).