methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate

C22H24N4O4 — CID 146658393

IUPACmethyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)CC1
InChIInChI=1S/C22H24N4O4/c1-29-21(27)26-11-8-22(28,9-12-26)17-4-2-3-16(13-17)15-30-18-5-6-19(23-14-18)20-7-10-24-25-20/h2-7,10,13-14,28H,8-9,11-12,15H2,1H3,(H,24,25)
InChIKeyBXUQAAWNBRFZBX-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.10
Rot. Bonds5

About methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate

methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate (PubChem CID 146658393) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate
PubChem CID146658393
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Namemethyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)CC1
InChIInChI=1S/C22H24N4O4/c1-29-21(27)26-11-8-22(28,9-12-26)17-4-2-3-16(13-17)15-30-18-5-6-19(23-14-18)20-7-10-24-25-20/h2-7,10,13-14,28H,8-9,11-12,15H2,1H3,(H,24,25)
InChIKeyBXUQAAWNBRFZBX-UHFFFAOYSA-N
XLogP3.10
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate (CID 146658393) is methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate is COC(=O)N1CCC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)CC1.
What is the InChIKey of methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is BXUQAAWNBRFZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-21(27)26-11-8-22(28,9-12-26)17-4-2-3-16(13-17)15-30-18-5-6-19(23-14-18)20-7-10-24-25-20/h2-7,10,13-14,28H,8-9,11-12,15H2,1H3,(H,24,25).
What are the key properties of methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate?
methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 146658393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).