(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

C23H24ClN3O5 — CID 98185654

IUPAC(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl
InChIInChI=1S/C23H24ClN3O5/c1-11-2-3-14(21(29)30)7-16(11)26-17-10-25-27(20(28)19(17)24)23-8-12-4-13(9-23)6-15(5-12)18(23)22(31)32/h2-3,7,10,12-13,15,18,26H,4-6,8-9H2,1H3,(H,29,30)(H,31,32)/t12-,13-,15?,18-,23?/m1/s1
InChIKeyZHZTVDTULIWDTL-VOFIHRCSSA-N
MW457.91 g/mol
LogP3.88
Rot. Bonds5

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

(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 98185654) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID98185654
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl
InChIInChI=1S/C23H24ClN3O5/c1-11-2-3-14(21(29)30)7-16(11)26-17-10-25-27(20(28)19(17)24)23-8-12-4-13(9-23)6-15(5-12)18(23)22(31)32/h2-3,7,10,12-13,15,18,26H,4-6,8-9H2,1H3,(H,29,30)(H,31,32)/t12-,13-,15?,18-,23?/m1/s1
InChIKeyZHZTVDTULIWDTL-VOFIHRCSSA-N
XLogP3.88
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.88
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,7R)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 6579068
(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98186245
(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98192072
(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
CID 98190717
(2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98191127
(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 124766528
2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169350
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607

Frequently Asked Questions

What is the IUPAC name of (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 98185654) is (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is Cc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl.
What is the InChIKey of (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is ZHZTVDTULIWDTL-VOFIHRCSSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-11-2-3-14(21(29)30)7-16(11)26-17-10-25-27(20(28)19(17)24)23-8-12-4-13(9-23)6-15(5-12)18(23)22(31)32/h2-3,7,10,12-13,15,18,26H,4-6,8-9H2,1H3,(H,29,30)(H,31,32)/t12-,13-,15?,18-,23?/m1/s1.
What are the key properties of (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 457.91 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 98185654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).