(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid

C24H28ClN3O6 — CID 98190717

IUPAC(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOc1cc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc(OC)c1OC
InChIInChI=1S/C24H28ClN3O6/c1-32-17-7-15(8-18(33-2)21(17)34-3)27-16-11-26-28(22(29)20(16)25)24-9-12-4-13(10-24)6-14(5-12)19(24)23(30)31/h7-8,11-14,19,27H,4-6,9-10H2,1-3H3,(H,30,31)/t12-,13-,14?,19+,24?/m0/s1
InChIKeyHPQPLDZGEOZWRJ-PTCNWGPQSA-N
MW489.96 g/mol
LogP3.90
Rot. Bonds7

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

(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 98190717) has the molecular formula C24H28ClN3O6 and a molecular weight of 489.96 g/mol. Its IUPAC name is (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID98190717
Molecular FormulaC24H28ClN3O6
Molecular Weight489.96 g/mol
Exact Mass489.17
IUPAC Name(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOc1cc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc(OC)c1OC
InChIInChI=1S/C24H28ClN3O6/c1-32-17-7-15(8-18(33-2)21(17)34-3)27-16-11-26-28(22(29)20(16)25)24-9-12-4-13(10-24)6-14(5-12)19(24)23(30)31/h7-8,11-14,19,27H,4-6,9-10H2,1-3H3,(H,30,31)/t12-,13-,14?,19+,24?/m0/s1
InChIKeyHPQPLDZGEOZWRJ-PTCNWGPQSA-N
XLogP3.90
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98186245
(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029765
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
2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 6622978
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472
2-methoxy-4,5-dimethyl-N-(3,4,5-trimethoxyphenyl)aniline
CID 171920030

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid (CID 98190717) is (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid is COc1cc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc(OC)c1OC.
What is the InChIKey of (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is HPQPLDZGEOZWRJ-PTCNWGPQSA-N. The full InChI is InChI=1S/C24H28ClN3O6/c1-32-17-7-15(8-18(33-2)21(17)34-3)27-16-11-26-28(22(29)20(16)25)24-9-12-4-13(10-24)6-14(5-12)19(24)23(30)31/h7-8,11-14,19,27H,4-6,9-10H2,1-3H3,(H,30,31)/t12-,13-,14?,19+,24?/m0/s1.
What are the key properties of (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid?
(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 489.96 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 98190717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).