2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C24H28ClN3O5 — CID 6356638

IUPAC2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1
InChIInChI=1S/C24H28ClN3O5/c1-32-16-3-4-17(19(6-16)33-2)27-18-12-26-28(22(31)21(18)25)24-9-14-5-15(10-24)8-23(7-14,13-24)11-20(29)30/h3-4,6,12,14-15,27H,5,7-11,13H2,1-2H3,(H,29,30)/t14-,15-,23?,24?/m1/s1
InChIKeyTXLOSIHBMBAQPZ-FCZYIYOXSA-N
MW473.96 g/mol
LogP4.43
Rot. Bonds7

About 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 6356638) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID6356638
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC Name2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCOc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1
InChIInChI=1S/C24H28ClN3O5/c1-32-16-3-4-17(19(6-16)33-2)27-18-12-26-28(22(31)21(18)25)24-9-14-5-15(10-24)8-23(7-14,13-24)11-20(29)30/h3-4,6,12,14-15,27H,5,7-11,13H2,1-2H3,(H,29,30)/t14-,15-,23?,24?/m1/s1
InChIKeyTXLOSIHBMBAQPZ-FCZYIYOXSA-N
XLogP4.43
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid with MolForge

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Related Compounds

(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029765
2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
CID 98169443
2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6358367
2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169274
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98192072
2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one
CID 7402037
(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029933
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
CID 98190717
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 6356638) is 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is COc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1.
What is the InChIKey of 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is TXLOSIHBMBAQPZ-FCZYIYOXSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-32-16-3-4-17(19(6-16)33-2)27-18-12-26-28(22(31)21(18)25)24-9-14-5-15(10-24)8-23(7-14,13-24)11-20(29)30/h3-4,6,12,14-15,27H,5,7-11,13H2,1-2H3,(H,29,30)/t14-,15-,23?,24?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 473.96 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 6356638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).