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

C23H25Cl2N3O3 — CID 4970052

IUPAC2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H25Cl2N3O3/c24-17-4-2-1-3-16(17)11-26-18-12-27-28(21(31)20(18)25)23-8-14-5-15(9-23)7-22(6-14,13-23)10-19(29)30/h1-4,12,14-15,26H,5-11,13H2,(H,29,30)
InChIKeyUHMDGWOQVRQQBZ-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.93
Rot. Bonds6

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

2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 4970052) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID4970052
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H25Cl2N3O3/c24-17-4-2-1-3-16(17)11-26-18-12-27-28(21(31)20(18)25)23-8-14-5-15(9-23)7-22(6-14,13-23)10-19(29)30/h1-4,12,14-15,26H,5-11,13H2,(H,29,30)
InChIKeyUHMDGWOQVRQQBZ-UHFFFAOYSA-N
XLogP4.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.93
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
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
{(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-keto-4-(p-toluidino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 9551063
{3-[5-chloro-4-[(2-chloro-4-methylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16193939
{3-[5-chloro-4-[(4-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194099
{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-6-oxo-4-[(2-phenylethyl)amino]-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 4899397
2-[(5S,7R)-3-[5-chloro-4-[(4-fluorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetate
CID 1940146

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 4970052) is 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4Cl)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is UHMDGWOQVRQQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c24-17-4-2-1-3-16(17)11-26-18-12-27-28(21(31)20(18)25)23-8-14-5-15(9-23)7-22(6-14,13-23)10-19(29)30/h1-4,12,14-15,26H,5-11,13H2,(H,29,30).
What are the key properties of 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 462.38 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-4-[(2-chlorophenyl)methylamino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 4970052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).