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

C23H26ClN3O5 — CID 98192072

IUPAC(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOc1ccc(OC)c(Nc2cnn(C34C[C@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)c1
InChIInChI=1S/C23H26ClN3O5/c1-31-15-3-4-18(32-2)16(8-15)26-17-11-25-27(21(28)20(17)24)23-9-12-5-13(10-23)7-14(6-12)19(23)22(29)30/h3-4,8,11-14,19,26H,5-7,9-10H2,1-2H3,(H,29,30)/t12-,13-,14?,19-,23?/m1/s1
InChIKeyLKICVQOKNMYJIT-UWHPALSXSA-N
MW459.93 g/mol
LogP3.89
Rot. Bonds6

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

(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 98192072) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID98192072
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOc1ccc(OC)c(Nc2cnn(C34C[C@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)c1
InChIInChI=1S/C23H26ClN3O5/c1-31-15-3-4-18(32-2)16(8-15)26-17-11-25-27(21(28)20(17)24)23-9-12-5-13(10-23)7-14(6-12)19(23)22(29)30/h3-4,8,11-14,19,26H,5-7,9-10H2,1-2H3,(H,29,30)/t12-,13-,14?,19-,23?/m1/s1
InChIKeyLKICVQOKNMYJIT-UWHPALSXSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
CID 98190717
(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 124766528
(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98187261
(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
2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6356638
2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one
CID 7402037
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607
2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid
CID 92863603
(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118238

Frequently Asked Questions

What is the IUPAC name of (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 98192072) is (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is COc1ccc(OC)c(Nc2cnn(C34C[C@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)c1.
What is the InChIKey of (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is LKICVQOKNMYJIT-UWHPALSXSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-31-15-3-4-18(32-2)16(8-15)26-17-11-25-27(21(28)20(17)24)23-9-12-5-13(10-23)7-14(6-12)19(23)22(29)30/h3-4,8,11-14,19,26H,5-7,9-10H2,1-2H3,(H,29,30)/t12-,13-,14?,19-,23?/m1/s1.
What are the key properties of (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 459.93 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 98192072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).