(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

C21H22ClN3O4 — CID 98186245

IUPAC(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2C[C@@H]3C[C@@H](C2)CC1(n1ncc(Nc2cccc(O)c2)c(Cl)c1=O)C3
InChIInChI=1S/C21H22ClN3O4/c22-18-16(24-14-2-1-3-15(26)7-14)10-23-25(19(18)27)21-8-11-4-12(9-21)6-13(5-11)17(21)20(28)29/h1-3,7,10-13,17,24,26H,4-6,8-9H2,(H,28,29)/t11-,12-,13?,17+,21?/m0/s1
InChIKeyKDAMRHZWGVHROA-AMDNRWRBSA-N
MW415.88 g/mol
LogP3.58
Rot. Bonds4

About (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 98186245) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID98186245
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2C[C@@H]3C[C@@H](C2)CC1(n1ncc(Nc2cccc(O)c2)c(Cl)c1=O)C3
InChIInChI=1S/C21H22ClN3O4/c22-18-16(24-14-2-1-3-15(26)7-14)10-23-25(19(18)27)21-8-11-4-12(9-21)6-13(5-11)17(21)20(28)29/h1-3,7,10-13,17,24,26H,4-6,8-9H2,(H,28,29)/t11-,12-,13?,17+,21?/m0/s1
InChIKeyKDAMRHZWGVHROA-AMDNRWRBSA-N
XLogP3.58
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5S,7S)-1-[5-chloro-4-(3-methylanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98169016
(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98187261
(2S,5R,7R)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98187260
(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
CID 98190717
(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98185654
(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98192072
(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 6583347
(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 124766528
(2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98191127
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one
CID 7402037
2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
CID 98169443

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 98186245) is (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is O=C(O)[C@H]1C2C[C@@H]3C[C@@H](C2)CC1(n1ncc(Nc2cccc(O)c2)c(Cl)c1=O)C3.
What is the InChIKey of (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is KDAMRHZWGVHROA-AMDNRWRBSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-18-16(24-14-2-1-3-15(26)7-14)10-23-25(19(18)27)21-8-11-4-12(9-21)6-13(5-11)17(21)20(28)29/h1-3,7,10-13,17,24,26H,4-6,8-9H2,(H,28,29)/t11-,12-,13?,17+,21?/m0/s1.
What are the key properties of (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 415.88 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 98186245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).