[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C25H26N4O2 — CID 90654338

IUPAC[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1
InChIInChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1
InChIKeyAEIYXQGHBFFFPX-CTNGQTDRSA-N
MW414.51 g/mol
LogP3.36
Rot. Bonds3

About [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90654338) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90654338
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1
InChIInChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1
InChIKeyAEIYXQGHBFFFPX-CTNGQTDRSA-N
XLogP3.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90654338) is [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AEIYXQGHBFFFPX-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 414.51 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90654338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).