[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone

C20H21N3O3 — CID 110159629

IUPAC[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone
SMILESC[C@@]1(O)CCN(C(=O)c2n[nH]c3ccccc23)C[C@H]1Oc1ccccc1
InChIInChI=1S/C20H21N3O3/c1-20(25)11-12-23(13-17(20)26-14-7-3-2-4-8-14)19(24)18-15-9-5-6-10-16(15)21-22-18/h2-10,17,25H,11-13H2,1H3,(H,21,22)/t17-,20-/m1/s1
InChIKeyTXXSQLYABIJSNF-YLJYHZDGSA-N
MW351.41 g/mol
LogP2.61
Rot. Bonds3

About [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone

[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 110159629) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID110159629
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone
SMILESC[C@@]1(O)CCN(C(=O)c2n[nH]c3ccccc23)C[C@H]1Oc1ccccc1
InChIInChI=1S/C20H21N3O3/c1-20(25)11-12-23(13-17(20)26-14-7-3-2-4-8-14)19(24)18-15-9-5-6-10-16(15)21-22-18/h2-10,17,25H,11-13H2,1H3,(H,21,22)/t17-,20-/m1/s1
InChIKeyTXXSQLYABIJSNF-YLJYHZDGSA-N
XLogP2.61
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone (CID 110159629) is [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone is C[C@@]1(O)CCN(C(=O)c2n[nH]c3ccccc23)C[C@H]1Oc1ccccc1.
What is the InChIKey of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is TXXSQLYABIJSNF-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(25)11-12-23(13-17(20)26-14-7-3-2-4-8-14)19(24)18-15-9-5-6-10-16(15)21-22-18/h2-10,17,25H,11-13H2,1H3,(H,21,22)/t17-,20-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone?
[(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 351.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 110159629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).