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

C23H26ClN3O4 — CID 4972202

IUPAC2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1ccccc1Nc1cnn(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C23H26ClN3O4/c1-31-18-5-3-2-4-16(18)26-17-12-25-27(21(30)20(17)24)23-9-14-6-15(10-23)8-22(7-14,13-23)11-19(28)29/h2-5,12,14-15,26H,6-11,13H2,1H3,(H,28,29)
InChIKeyGGCGOGQPCADZMV-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.42
Rot. Bonds6

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

2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 4972202) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID4972202
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1ccccc1Nc1cnn(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C23H26ClN3O4/c1-31-18-5-3-2-4-16(18)26-17-12-25-27(21(30)20(17)24)23-9-14-6-15(10-23)8-22(7-14,13-23)11-19(28)29/h2-5,12,14-15,26H,6-11,13H2,1H3,(H,28,29)
InChIKeyGGCGOGQPCADZMV-UHFFFAOYSA-N
XLogP4.42
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-{5-Chloro-4-[(4-hydroxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 4859847
3-{[1-(Adamantan-1-YL)-5-chloro-6-oxo-1,6-dihydropyridazin-4-YL]amino}-4-methoxybenzoic acid
CID 4860113
3-{5-Chloro-4-[(4-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 4887834
1-{5-Chloro-4-[(3-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-2-carboxylic acid
CID 4891859
1-{5-Chloro-4-[(2-hydroxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-2-carboxylic acid
CID 4891913
(3-{5-chloro-4-[(3-methoxyphenyl)amino]-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.1~3,7~]dec-1-yl)acetic acid
CID 4895679
2-[3-[5-Chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 4895980
2-(Adamantan-1-YL)-4-chloro-5-[(2-methoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7401998
2-(Adamantan-1-YL)-4-chloro-5-[(2,5-dimethoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7402041
2-(Adamantan-1-YL)-4-chloro-5-[(2-ethoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7411902
2-(Adamantan-1-YL)-4-chloro-5-[(2-methoxy-5-methylphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7411904
3-{5-Chloro-4-[(4-ethoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 20108539

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 4972202) is 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is COc1ccccc1Nc1cnn(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is GGCGOGQPCADZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-31-18-5-3-2-4-16(18)26-17-12-25-27(21(30)20(17)24)23-9-14-6-15(10-23)8-22(7-14,13-23)11-19(28)29/h2-5,12,14-15,26H,6-11,13H2,1H3,(H,28,29).
What are the key properties of 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 443.93 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-4-(2-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 4972202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).