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

C22H24ClN3O4 — CID 4891859

IUPAC1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3C(=O)O)C4)c(=O)c2Cl)c1
InChIInChI=1S/C22H24ClN3O4/c1-30-16-4-2-3-15(8-16)25-17-11-24-26(20(27)19(17)23)22-9-12-5-13(10-22)7-14(6-12)18(22)21(28)29/h2-4,8,11-14,18,25H,5-7,9-10H2,1H3,(H,28,29)
InChIKeyGRHNBALWWGAKJN-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.88
Rot. Bonds5

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

1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 4891859) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID4891859
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3C(=O)O)C4)c(=O)c2Cl)c1
InChIInChI=1S/C22H24ClN3O4/c1-30-16-4-2-3-15(8-16)25-17-11-24-26(20(27)19(17)23)22-9-12-5-13(10-22)7-14(6-12)18(22)21(28)29/h2-4,8,11-14,18,25H,5-7,9-10H2,1H3,(H,28,29)
InChIKeyGRHNBALWWGAKJN-UHFFFAOYSA-N
XLogP3.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-Chloro-4-{[(2-methoxyphenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4890769
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
1-{5-chloro-4-[(4-hydroxyphenyl)amino]-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.1~3,7~]decane-2-carboxylic acid
CID 4887808
3-{5-Chloro-4-[(4-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 4887834
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
1-(5-Chloro-4-{[(3-methoxyphenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4971691
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 4891859) is 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is COc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3C(=O)O)C4)c(=O)c2Cl)c1.
What is the InChIKey of 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is GRHNBALWWGAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-30-16-4-2-3-15(8-16)25-17-11-24-26(20(27)19(17)23)22-9-12-5-13(10-22)7-14(6-12)18(22)21(28)29/h2-4,8,11-14,18,25H,5-7,9-10H2,1H3,(H,28,29).
What are the key properties of 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 429.90 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(3-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 4891859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).