[(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C25H28N4O3 — CID 86281703

IUPAC[(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cccc3c2CC[C@]3(C)O)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C25H28N4O3/c1-17-10-11-18(32-23-9-5-7-21-19(23)12-13-25(21,2)31)16-28(17)24(30)20-6-3-4-8-22(20)29-26-14-15-27-29/h3-9,14-15,17-18,31H,10-13,16H2,1-2H3/t17-,18-,25+/m1/s1
InChIKeyWBQYWJZWQICDEX-GAKIBJFNSA-N
MW432.52 g/mol
LogP3.49
Rot. Bonds4

About [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86281703) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86281703
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name[(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cccc3c2CC[C@]3(C)O)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C25H28N4O3/c1-17-10-11-18(32-23-9-5-7-21-19(23)12-13-25(21,2)31)16-28(17)24(30)20-6-3-4-8-22(20)29-26-14-15-27-29/h3-9,14-15,17-18,31H,10-13,16H2,1-2H3/t17-,18-,25+/m1/s1
InChIKeyWBQYWJZWQICDEX-GAKIBJFNSA-N
XLogP3.49
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[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,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86281703) is [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cccc3c2CC[C@]3(C)O)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WBQYWJZWQICDEX-GAKIBJFNSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-10-11-18(32-23-9-5-7-21-19(23)12-13-25(21,2)31)16-28(17)24(30)20-6-3-4-8-22(20)29-26-14-15-27-29/h3-9,14-15,17-18,31H,10-13,16H2,1-2H3/t17-,18-,25+/m1/s1.
What are the key properties of [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 432.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[(1S)-1-hydroxy-1-methyl-2,3-dihydroinden-4-yl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86281703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).