3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C22H22ClN3O5 — CID 4886429

IUPAC3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(Nc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H22ClN3O5/c23-18-15(25-14-1-2-16-17(4-14)31-11-30-16)9-24-26(19(18)27)22-7-12-3-13(8-22)6-21(5-12,10-22)20(28)29/h1-2,4,9,12-13,25H,3,5-8,10-11H2,(H,28,29)
InChIKeyMWPWITJYJPAFNM-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.75
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 4886429) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID4886429
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1ncc(Nc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H22ClN3O5/c23-18-15(25-14-1-2-16-17(4-14)31-11-30-16)9-24-26(19(18)27)22-7-12-3-13(8-22)6-21(5-12,10-22)20(28)29/h1-2,4,9,12-13,25H,3,5-8,10-11H2,(H,28,29)
InChIKeyMWPWITJYJPAFNM-UHFFFAOYSA-N
XLogP3.75
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472
2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one
CID 7376486
(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029765
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
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
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607
2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169350
(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98186245
2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 6622978
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 4886429) is 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1ncc(Nc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is MWPWITJYJPAFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c23-18-15(25-14-1-2-16-17(4-14)31-11-30-16)9-24-26(19(18)27)22-7-12-3-13(8-22)6-21(5-12,10-22)20(28)29/h1-2,4,9,12-13,25H,3,5-8,10-11H2,(H,28,29).
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 443.89 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 4886429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).