[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone

C22H23NO3 — CID 56587994

IUPAC[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone
SMILESCOc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIInChI=1S/C22H23NO3/c1-26-21-12-8-18(9-13-21)5-4-17-6-10-20(11-7-17)22(25)23-14-2-3-19(15-23)16-24/h6-13,19,24H,2-3,14-16H2,1H3/t19-/m1/s1
InChIKeyVSLWUPHHCFQTDB-LJQANCHMSA-N
MW349.43 g/mol
LogP2.94
Rot. Bonds3

About [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone

[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone (PubChem CID 56587994) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone
PubChem CID56587994
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone
SMILESCOc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIInChI=1S/C22H23NO3/c1-26-21-12-8-18(9-13-21)5-4-17-6-10-20(11-7-17)22(25)23-14-2-3-19(15-23)16-24/h6-13,19,24H,2-3,14-16H2,1H3/t19-/m1/s1
InChIKeyVSLWUPHHCFQTDB-LJQANCHMSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone?
The IUPAC name of [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone (CID 56587994) is [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone?
The canonical SMILES for [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone is COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1.
What is the InChIKey of [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone?
The InChIKey is VSLWUPHHCFQTDB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-21-12-8-18(9-13-21)5-4-17-6-10-20(11-7-17)22(25)23-14-2-3-19(15-23)16-24/h6-13,19,24H,2-3,14-16H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone?
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone has a molecular weight of 349.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 56587994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).