2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid

C22H24ClN3O3 — CID 4888707

IUPAC2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H24ClN3O3/c23-20-18(25-17-3-1-13(2-4-17)8-19(27)28)12-24-26(21(20)29)22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,25H,5-11H2,(H,27,28)
InChIKeyOXKAFEZBEKUQSV-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.19
Rot. Bonds5

About 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid

2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid (PubChem CID 4888707) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid
PubChem CID4888707
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H24ClN3O3/c23-20-18(25-17-3-1-13(2-4-17)8-19(27)28)12-24-26(21(20)29)22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,25H,5-11H2,(H,27,28)
InChIKeyOXKAFEZBEKUQSV-UHFFFAOYSA-N
XLogP4.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid (CID 4888707) is 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid?
The InChIKey is OXKAFEZBEKUQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-20-18(25-17-3-1-13(2-4-17)8-19(27)28)12-24-26(21(20)29)22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,25H,5-11H2,(H,27,28).
What are the key properties of 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid?
2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid has a molecular weight of 413.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 4888707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).