(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate

C21H21ClN3O4- — CID 6583347

IUPAC(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
SMILESO=C([O-])[C@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(Nc2ccccc2O)c(Cl)c1=O)C3
InChIInChI=1S/C21H22ClN3O4/c22-18-15(24-14-3-1-2-4-16(14)26)10-23-25(19(18)27)21-8-11-5-12(9-21)7-13(6-11)17(21)20(28)29/h1-4,10-13,17,24,26H,5-9H2,(H,28,29)/p-1/t11-,12+,13?,17-,21?/m1/s1
InChIKeyMMGZLGKPZVRPCP-DJCZSRRASA-M
MW414.87 g/mol
LogP2.25
Rot. Bonds4

About (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate

(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate (PubChem CID 6583347) has the molecular formula C21H21ClN3O4- and a molecular weight of 414.87 g/mol. Its IUPAC name is (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate.

Molecular Properties

Compound Name(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
PubChem CID6583347
Molecular FormulaC21H21ClN3O4-
Molecular Weight414.87 g/mol
Exact Mass414.12
IUPAC Name(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
SMILESO=C([O-])[C@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(Nc2ccccc2O)c(Cl)c1=O)C3
InChIInChI=1S/C21H22ClN3O4/c22-18-15(24-14-3-1-2-4-16(14)26)10-23-25(19(18)27)21-8-11-5-12(9-21)7-13(6-11)17(21)20(28)29/h1-4,10-13,17,24,26H,5-9H2,(H,28,29)/p-1/t11-,12+,13?,17-,21?/m1/s1
InChIKeyMMGZLGKPZVRPCP-DJCZSRRASA-M
XLogP2.25
TPSA107.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The IUPAC name of (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate (CID 6583347) is (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate.
What is the SMILES notation for (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The canonical SMILES for (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate is O=C([O-])[C@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(Nc2ccccc2O)c(Cl)c1=O)C3.
What is the InChIKey of (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The InChIKey is MMGZLGKPZVRPCP-DJCZSRRASA-M. The full InChI is InChI=1S/C21H22ClN3O4/c22-18-15(24-14-3-1-2-4-16(14)26)10-23-25(19(18)27)21-8-11-5-12(9-21)7-13(6-11)17(21)20(28)29/h1-4,10-13,17,24,26H,5-9H2,(H,28,29)/p-1/t11-,12+,13?,17-,21?/m1/s1.
What are the key properties of (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate has a molecular weight of 414.87 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate is sourced from PubChem (CID 6583347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).