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

C23H26ClN3O4 — CID 4895679

IUPAC2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1cccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C23H26ClN3O4/c1-31-17-4-2-3-16(6-17)26-18-12-25-27(21(30)20(18)24)23-9-14-5-15(10-23)8-22(7-14,13-23)11-19(28)29/h2-4,6,12,14-15,26H,5,7-11,13H2,1H3,(H,28,29)
InChIKeyHOIVEBAXHYNHHQ-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.42
Rot. Bonds6

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

2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 4895679) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID4895679
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1cccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C23H26ClN3O4/c1-31-17-4-2-3-16(6-17)26-18-12-25-27(21(30)20(18)24)23-9-14-5-15(10-23)8-22(7-14,13-23)11-19(28)29/h2-4,6,12,14-15,26H,5,7-11,13H2,1H3,(H,28,29)
InChIKeyHOIVEBAXHYNHHQ-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
1-{5-chloro-4-[(3-hydroxyphenyl)amino]-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.1~3,7~]decane-2-carboxylic acid
CID 4886062
3-{4-[(2H-1,3-Benzodioxol-5-YL)amino]-5-chloro-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 4886429
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
2-[3-[5-Chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 4895980
2-(3-{5-Chloro-4-[(2-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 4972202
2-(Adamantan-1-YL)-4-chloro-5-[(3-methoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7402037
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-[(3,4-dimethoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7411925
3-{5-Chloro-4-[(4-ethoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 20108539
3-{5-Chloro-4-[(2-methoxy-5-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 20108559

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 4895679) is 2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is COc1cccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1.
What is the InChIKey of 2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is HOIVEBAXHYNHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-31-17-4-2-3-16(6-17)26-18-12-25-27(21(30)20(18)24)23-9-14-5-15(10-23)8-22(7-14,13-23)11-19(28)29/h2-4,6,12,14-15,26H,5,7-11,13H2,1H3,(H,28,29).
What are the key properties of 2-[3-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[3-[5-chloro-4-(3-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-(3-methoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 4895679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).