3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C23H24ClN3O5 — CID 4889593

IUPAC3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H24ClN3O5/c24-19-16(25-9-13-1-2-17-18(4-13)32-12-31-17)10-26-27(20(19)28)23-7-14-3-15(8-23)6-22(5-14,11-23)21(29)30/h1-2,4,10,14-15,25H,3,5-9,11-12H2,(H,29,30)
InChIKeyAFAMMQVMYCWOBJ-UHFFFAOYSA-N
MW457.91 g/mol
LogP3.62
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 4889593) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID4889593
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C23H24ClN3O5/c24-19-16(25-9-13-1-2-17-18(4-13)32-12-31-17)10-26-27(20(19)28)23-7-14-3-15(8-23)6-22(5-14,11-23)21(29)30/h1-2,4,10,14-15,25H,3,5-9,11-12H2,(H,29,30)
InChIKeyAFAMMQVMYCWOBJ-UHFFFAOYSA-N
XLogP3.62
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

{3-[4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-chloro-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194158
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-{[(3-methoxyphenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4971691
2-(Adamantan-1-YL)-5-{[(2H-1,3-benzodioxol-5-YL)methyl]amino}-4-chloro-2,3-dihydropyridazin-3-one
CID 7418194
(5S,7R)-3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 1833446
(5S,7R)-3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 1833447
(5S,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 1860977
(5S,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 1860978
(2R,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 1974047
2-[(5S,7R)-3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 1976724
(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2029932
3-(5-Chloro-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 2029933

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 4889593) is 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is AFAMMQVMYCWOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c24-19-16(25-9-13-1-2-17-18(4-13)32-12-31-17)10-26-27(20(19)28)23-7-14-3-15(8-23)6-22(5-14,11-23)21(29)30/h1-2,4,10,14-15,25H,3,5-9,11-12H2,(H,29,30).
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 457.91 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 4889593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).