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

C22H24ClN3O3 — CID 7418194

IUPAC2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc3c(c2)OCO3)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24ClN3O3/c23-20-17(24-10-13-1-2-18-19(6-13)29-12-28-18)11-25-26(21(20)27)22-7-14-3-15(8-22)5-16(4-14)9-22/h1-2,6,11,14-16,24H,3-5,7-10,12H2
InChIKeyKKJIZHDCNFHSHD-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.16
Rot. Bonds4

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

2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one (PubChem CID 7418194) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one
PubChem CID7418194
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc3c(c2)OCO3)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24ClN3O3/c23-20-17(24-10-13-1-2-18-19(6-13)29-12-28-18)11-25-26(21(20)27)22-7-14-3-15(8-22)5-16(4-14)9-22/h1-2,6,11,14-16,24H,3-5,7-10,12H2
InChIKeyKKJIZHDCNFHSHD-UHFFFAOYSA-N
XLogP4.16
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
CID 51099694
{3-[4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-chloro-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194158
3-(4-{[(2H-1,3-Benzodioxol-5-YL)methyl]amino}-5-chloro-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 4889593
2-(Adamantan-1-YL)-5-[(2H-1,3-benzodioxol-5-YL)amino]-4-chloro-2,3-dihydropyridazin-3-one
CID 7376486
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
CID 53202127
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-1-(1-benzyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidine-4-carboxamide
CID 53202288
5-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 19245627
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 734449
2-(Adamantan-1-YL)-4-chloro-5-{[(3-methoxyphenyl)methyl]amino}-2,3-dihydropyridazin-3-one
CID 7418084
5-(1,3-Benzodioxol-4-ylmethylamino)-2-tert-butyl-4-chloropyridazin-3-one
CID 49226121
4-Chloro-5-(3,4-dimethoxybenzylamino)-2-n-propyl-3-(2H)pyridazinone
CID 13853846
4-Chloro-5-[(3,4-dimethoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 13853858

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one (CID 7418194) is 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one is O=c1c(Cl)c(NCc2ccc3c(c2)OCO3)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one?
The InChIKey is KKJIZHDCNFHSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-20-17(24-10-13-1-2-18-19(6-13)29-12-28-18)11-25-26(21(20)27)22-7-14-3-15(8-22)5-16(4-14)9-22/h1-2,6,11,14-16,24H,3-5,7-10,12H2.
What are the key properties of 2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one?
2-(1-adamantyl)-5-(1,3-benzodioxol-5-ylmethylamino)-4-chloropyridazin-3-one has a molecular weight of 413.91 g/mol, XLogP of 4.16, 4 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-ylmethylamino)-4-chloropyridazin-3-one is sourced from PubChem (CID 7418194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).