4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate

C21H21ClN3O3- — CID 7411922

IUPAC4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
SMILESO=C([O-])c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-15(2-4-16)20(27)28)11-23-25(19(18)26)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,24H,5-10H2,(H,27,28)/p-1
InChIKeyJBNJQXNEIFYMJD-UHFFFAOYSA-M
MW398.87 g/mol
LogP2.93
Rot. Bonds4

About 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate

4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate (PubChem CID 7411922) has the molecular formula C21H21ClN3O3- and a molecular weight of 398.87 g/mol. Its IUPAC name is 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate.

Molecular Properties

Compound Name4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
PubChem CID7411922
Molecular FormulaC21H21ClN3O3-
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
SMILESO=C([O-])c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-15(2-4-16)20(27)28)11-23-25(19(18)26)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,24H,5-10H2,(H,27,28)/p-1
InChIKeyJBNJQXNEIFYMJD-UHFFFAOYSA-M
XLogP2.93
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607
2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one
CID 7376486
2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
CID 46248915
(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472
(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 6583347
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
3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 4886429
(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98186245
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
(2S,5S,7S)-1-[5-chloro-4-(3-methylanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98169016

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate?
The IUPAC name of 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate (CID 7411922) is 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate.
What is the SMILES notation for 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate?
The canonical SMILES for 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate is O=C([O-])c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate?
The InChIKey is JBNJQXNEIFYMJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-15(2-4-16)20(27)28)11-23-25(19(18)26)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,24H,5-10H2,(H,27,28)/p-1.
What are the key properties of 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate?
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate has a molecular weight of 398.87 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate is sourced from PubChem (CID 7411922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).