3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid

C23H26ClN3O3 — CID 4899397

IUPAC3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(NCCc4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H26ClN3O3/c24-19-18(25-7-6-15-4-2-1-3-5-15)13-26-27(20(19)28)23-11-16-8-17(12-23)10-22(9-16,14-23)21(29)30/h1-5,13,16-17,25H,6-12,14H2,(H,29,30)
InChIKeySQNYUQZVNJIZKC-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.93
Rot. Bonds6

About 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid

3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 4899397) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID4899397
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(NCCc4ccccc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H26ClN3O3/c24-19-18(25-7-6-15-4-2-1-3-5-15)13-26-27(20(19)28)23-11-16-8-17(12-23)10-22(9-16,14-23)21(29)30/h1-5,13,16-17,25H,6-12,14H2,(H,29,30)
InChIKeySQNYUQZVNJIZKC-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[5-Chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 4891618
{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
2-[3-(5-Chloro-4-{[(2-chlorophenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantan-1-YL]acetic acid
CID 4970052
{3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1(6H)-yl]tricyclo[3.3.1.1~3,7~]dec-1-yl}acetic acid
CID 4860135
3-(5-Chloro-4-{[(4-fluorophenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 4972320
3-{5-Chloro-4-[(2,4-difluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 2030719
3-{5-Chloro-4-[(3-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 7416525
3-{5-Chloro-4-[(3-fluoro-4-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 20108549
3-{5-Chloro-4-[(5-fluoro-2-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 46248836
(5S,7R)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylate
CID 1843378
3-(5-Chloro-6-oxo-4-{[3-(trifluoromethyl)phenyl]amino}-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 1843379

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid (CID 4899397) is 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1ncc(NCCc4ccccc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is SQNYUQZVNJIZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c24-19-18(25-7-6-15-4-2-1-3-5-15)13-26-27(20(19)28)23-11-16-8-17(12-23)10-22(9-16,14-23)21(29)30/h1-5,13,16-17,25H,6-12,14H2,(H,29,30).
What are the key properties of 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid?
3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 427.93 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-oxo-4-(2-phenylethylamino)pyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 4899397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).