2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one

C21H22ClN3O3 — CID 7376486

IUPAC2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccc3c(c2)OCO3)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H22ClN3O3/c22-19-16(24-15-1-2-17-18(6-15)28-11-27-17)10-23-25(20(19)26)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,10,12-14,24H,3-5,7-9,11H2
InChIKeyOKUOCPUOQMNGEV-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.29
Rot. Bonds3

About 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one

2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one (PubChem CID 7376486) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one
PubChem CID7376486
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccc3c(c2)OCO3)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H22ClN3O3/c22-19-16(24-15-1-2-17-18(6-15)28-11-27-17)10-23-25(20(19)26)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,10,12-14,24H,3-5,7-9,11H2
InChIKeyOKUOCPUOQMNGEV-UHFFFAOYSA-N
XLogP4.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 4886429
(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472
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
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607
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
N-[3-[5-chloro-4-(4-fluoroanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
CID 46248915
2-[(5S,7S)-3-[5-chloro-4-(2,5-dimethylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169350
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-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 4892092
4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one
CID 100669417
(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
CID 98190717

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one (CID 7376486) is 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one is O=c1c(Cl)c(Nc2ccc3c(c2)OCO3)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one?
The InChIKey is OKUOCPUOQMNGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-19-16(24-15-1-2-17-18(6-15)28-11-27-17)10-23-25(20(19)26)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,10,12-14,24H,3-5,7-9,11H2.
What are the key properties of 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one?
2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one has a molecular weight of 399.88 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylamino)-4-chloropyridazin-3-one is sourced from PubChem (CID 7376486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).