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

C24H28ClN3O3 — CID 98169350

IUPAC2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCc1ccc(C)c(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C24H28ClN3O3/c1-14-3-4-15(2)18(5-14)27-19-12-26-28(22(31)21(19)25)24-9-16-6-17(10-24)8-23(7-16,13-24)11-20(29)30/h3-5,12,16-17,27H,6-11,13H2,1-2H3,(H,29,30)/t16-,17-,23?,24?/m0/s1
InChIKeyVTFUKTYBYPBTPA-GAAJCNLQSA-N
MW441.96 g/mol
LogP5.03
Rot. Bonds5

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

2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 98169350) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID98169350
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCc1ccc(C)c(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C24H28ClN3O3/c1-14-3-4-15(2)18(5-14)27-19-12-26-28(22(31)21(19)25)24-9-16-6-17(10-24)8-23(7-16,13-24)11-20(29)30/h3-5,12,16-17,27H,6-11,13H2,1-2H3,(H,29,30)/t16-,17-,23?,24?/m0/s1
InChIKeyVTFUKTYBYPBTPA-GAAJCNLQSA-N
XLogP5.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
CID 98169443
2-[(5S,7S)-3-[5-chloro-6-oxo-4-(4-propan-2-ylanilino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169274
2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6358367
2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6356638
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98190929
2-[(5S,7S)-3-[5-chloro-4-[[(1S,2R)-2-methylcyclohexyl]amino]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 124766692
(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98185654
(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029765
2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98219138
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 98169350) is 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is Cc1ccc(C)c(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1.
What is the InChIKey of 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is VTFUKTYBYPBTPA-GAAJCNLQSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-14-3-4-15(2)18(5-14)27-19-12-26-28(22(31)21(19)25)24-9-16-6-17(10-24)8-23(7-16,13-24)11-20(29)30/h3-5,12,16-17,27H,6-11,13H2,1-2H3,(H,29,30)/t16-,17-,23?,24?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 441.96 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 98169350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).