methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate

C24H25N3O4 — CID 172630846

IUPACmethyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate
SMILESCOC(=O)C1(Oc2ccccc2C)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C24H25N3O4/c1-17-7-3-6-10-22(17)31-24(23(29)30-2)11-13-27(14-12-24)18-15-20(26-25-16-18)19-8-4-5-9-21(19)28/h3-10,15-16,28H,11-14H2,1-2H3
InChIKeyBXSBFJUJEICWRQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.75
Rot. Bonds5

About methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate

methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate (PubChem CID 172630846) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate
PubChem CID172630846
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namemethyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate
SMILESCOC(=O)C1(Oc2ccccc2C)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C24H25N3O4/c1-17-7-3-6-10-22(17)31-24(23(29)30-2)11-13-27(14-12-24)18-15-20(26-25-16-18)19-8-4-5-9-21(19)28/h3-10,15-16,28H,11-14H2,1-2H3
InChIKeyBXSBFJUJEICWRQ-UHFFFAOYSA-N
XLogP3.75
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate
CID 172630372
4-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylic acid
CID 166643388
4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
CID 172630523
1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxylic acid
CID 172630146
4-cyclohexyloxy-1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperidine-4-carboxylic acid
CID 172630238
[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate
CID 172630195
2,7-diazaspiro[3.4]octan-2-yl-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methanone
CID 172630727
3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methanone
CID 172630663
methyl 4-amino-1-phenylpiperidine-4-carboxylate;hydrochloride
CID 91798655
[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 172630442
2-(2-methylphenoxy)-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321557
methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 135987209

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate (CID 172630846) is methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate is COC(=O)C1(Oc2ccccc2C)CCN(c2cnnc(-c3ccccc3O)c2)CC1.
What is the InChIKey of methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate?
The InChIKey is BXSBFJUJEICWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-17-7-3-6-10-22(17)31-24(23(29)30-2)11-13-27(14-12-24)18-15-20(26-25-16-18)19-8-4-5-9-21(19)28/h3-10,15-16,28H,11-14H2,1-2H3.
What are the key properties of methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate?
methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate is sourced from PubChem (CID 172630846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).