2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C23H26ClN3O3 — CID 4860135

IUPAC2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H26ClN3O3/c24-20-18(25-12-15-4-2-1-3-5-15)13-26-27(21(20)30)23-9-16-6-17(10-23)8-22(7-16,14-23)11-19(28)29/h1-5,13,16-17,25H,6-12,14H2,(H,28,29)
InChIKeyUALNQTBBZSTOLZ-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.28
Rot. Bonds6

About 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 4860135) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID4860135
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H26ClN3O3/c24-20-18(25-12-15-4-2-1-3-5-15)13-26-27(21(20)30)23-9-16-6-17(10-23)8-22(7-16,14-23)11-19(28)29/h1-5,13,16-17,25H,6-12,14H2,(H,28,29)
InChIKeyUALNQTBBZSTOLZ-UHFFFAOYSA-N
XLogP4.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

{(5R,7S)-3-[5-Chloro-6-oxo-4-(4-phenyl-piperazin-1-yl)-6H-pyridazin-1-yl]-adamantan-1-yl}-acetic acid
CID 1853398
{3-[4-(4-Carboxymethyl-phenylamino)-5-chloro-6-oxo-6H-pyridazin-1-yl]-adamantan-1-yl}-acetic acid
CID 4890633
2-[3-[5-Chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 4891618
2-(3-{5-Chloro-4-[(3,5-dimethylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9550128
2-(3-{5-Chloro-4-[(3-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9551092
{3-[5-chloro-4-[(2-chloro-4-fluorobenzyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16189389
3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
CID 16194157
{3-[4-[(4-acetylphenyl)amino]-5-chloro-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194159
{(5R,7S)-3-[5-chloro-4-[(3-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194160
2-[3-(5-Chloro-6-oxo-4-{[4-(propan-2-YL)phenyl]amino}-1,6-dihydropyridazin-1-YL)adamantan-1-YL]acetic acid
CID 9550292
2-[3-(5-Chloro-4-{[(2-chlorophenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantan-1-YL]acetic acid
CID 4970052
2-(3-{5-Chloro-4-[(3,4-dimethylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9550272

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 4860135) is 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is UALNQTBBZSTOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c24-20-18(25-12-15-4-2-1-3-5-15)13-26-27(21(20)30)23-9-16-6-17(10-23)8-22(7-16,14-23)11-19(28)29/h1-5,13,16-17,25H,6-12,14H2,(H,28,29).
What are the key properties of 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 427.93 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 4860135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).