4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one

C24H28N4O3 — CID 155790747

IUPAC4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIInChI=1S/C24H28N4O3/c29-24(9-5-15-30-20-7-2-1-3-8-20)28-14-4-6-19(17-28)18-31-21-10-11-22(25-16-21)23-12-13-26-27-23/h1-3,7-8,10-13,16,19H,4-6,9,14-15,17-18H2,(H,26,27)/t19-/m1/s1
InChIKeyIHTLMIONUPTXCH-LJQANCHMSA-N
MW420.51 g/mol
LogP3.95
Rot. Bonds9

About 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one

4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one (PubChem CID 155790747) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one
PubChem CID155790747
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIInChI=1S/C24H28N4O3/c29-24(9-5-15-30-20-7-2-1-3-8-20)28-14-4-6-19(17-28)18-31-21-10-11-22(25-16-21)23-12-13-26-27-23/h1-3,7-8,10-13,16,19H,4-6,9,14-15,17-18H2,(H,26,27)/t19-/m1/s1
InChIKeyIHTLMIONUPTXCH-LJQANCHMSA-N
XLogP3.95
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-oxo-4-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butanamide
CID 155790566
methyl-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]carbamic acid
CID 137364365
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
N-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]acetamide
CID 155790759
1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea
CID 155790633
1-[(3R)-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]piperidin-1-yl]ethanone
CID 155790767
3-[2-oxo-2-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]ethyl]-1,3-oxazinan-2-one
CID 155790737
5-[[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]methoxy]-2-(1H-pyrazol-5-yl)pyridine
CID 155790573
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
2-(1H-pyrazol-5-yl)-5-[[(3R)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]methoxy]pyridine
CID 155790726
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one (CID 155790747) is 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one is O=C(CCCOc1ccccc1)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1.
What is the InChIKey of 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one?
The InChIKey is IHTLMIONUPTXCH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-24(9-5-15-30-20-7-2-1-3-8-20)28-14-4-6-19(17-28)18-31-21-10-11-22(25-16-21)23-12-13-26-27-23/h1-3,7-8,10-13,16,19H,4-6,9,14-15,17-18H2,(H,26,27)/t19-/m1/s1.
What are the key properties of 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one?
4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one has a molecular weight of 420.51 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 155790747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).