ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate

C21H23N5O4 — CID 95064447

IUPACethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(-c3nc(-c4ccc(OC)cc4)no3)nn2)C1
InChIInChI=1S/C21H23N5O4/c1-3-29-21(27)15-5-4-12-26(13-15)18-11-10-17(23-24-18)20-22-19(25-30-20)14-6-8-16(28-2)9-7-14/h6-11,15H,3-5,12-13H2,1-2H3/t15-/m1/s1
InChIKeyMWCASMLDUDUISL-OAHLLOKOSA-N
MW409.45 g/mol
LogP2.98
Rot. Bonds6

About ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate

ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate (PubChem CID 95064447) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
PubChem CID95064447
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(-c3nc(-c4ccc(OC)cc4)no3)nn2)C1
InChIInChI=1S/C21H23N5O4/c1-3-29-21(27)15-5-4-12-26(13-15)18-11-10-17(23-24-18)20-22-19(25-30-20)14-6-8-16(28-2)9-7-14/h6-11,15H,3-5,12-13H2,1-2H3/t15-/m1/s1
InChIKeyMWCASMLDUDUISL-OAHLLOKOSA-N
XLogP2.98
TPSA103.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
CID 53054444
ethyl 1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
CID 53054466
methyl 1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxylate
CID 108773382
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
(3S)-N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055834
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-3-carboxylic acid
CID 56770201
3-(4-methylphenyl)-5-(6-piperidin-1-ylpyridazin-3-yl)-1,2,4-oxadiazole
CID 53021997
5-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53021993
ethyl 1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 121118394
N-benzhydryl-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070397
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 121071116
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 126459659

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate (CID 95064447) is ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2ccc(-c3nc(-c4ccc(OC)cc4)no3)nn2)C1.
What is the InChIKey of ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate?
The InChIKey is MWCASMLDUDUISL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-3-29-21(27)15-5-4-12-26(13-15)18-11-10-17(23-24-18)20-22-19(25-30-20)14-6-8-16(28-2)9-7-14/h6-11,15H,3-5,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 95064447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).