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

C23H26ClN3O5 — CID 2029765

IUPAC(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1
InChIInChI=1S/C23H26ClN3O5/c1-31-15-3-4-16(18(6-15)32-2)26-17-11-25-27(20(28)19(17)24)23-9-13-5-14(10-23)8-22(7-13,12-23)21(29)30/h3-4,6,11,13-14,26H,5,7-10,12H2,1-2H3,(H,29,30)/t13-,14+,22?,23?
InChIKeyJTQLDNBLLDAEDY-KCTCVGQSSA-N
MW459.93 g/mol
LogP4.04
Rot. Bonds6

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

(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 2029765) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID2029765
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1
InChIInChI=1S/C23H26ClN3O5/c1-31-15-3-4-16(18(6-15)32-2)26-17-11-25-27(20(28)19(17)24)23-9-13-5-14(10-23)8-22(7-13,12-23)21(29)30/h3-4,6,11,13-14,26H,5,7-10,12H2,1-2H3,(H,29,30)/t13-,14+,22?,23?
InChIKeyJTQLDNBLLDAEDY-KCTCVGQSSA-N
XLogP4.04
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6356638
3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 4886429
(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-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472
2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
CID 98169443
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
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
(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 (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 2029765) is (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is COc1ccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1.
What is the InChIKey of (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is JTQLDNBLLDAEDY-KCTCVGQSSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-31-15-3-4-16(18(6-15)32-2)26-17-11-25-27(20(28)19(17)24)23-9-13-5-14(10-23)8-22(7-13,12-23)21(29)30/h3-4,6,11,13-14,26H,5,7-10,12H2,1-2H3,(H,29,30)/t13-,14+,22?,23?.
What are the key properties of (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 459.93 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 2029765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).