[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride

C25H32ClNO3 — CID 46230994

IUPAC[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride
SMILESCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-3-25(28)29-24(20-13-8-5-9-14-20)18-22-16-10-15-21(26(22)2)17-23(27)19-11-6-4-7-12-19;/h4-9,11-14,21-22,24H,3,10,15-18H2,1-2H3;1H/t21-,22+,24+;/m1./s1
InChIKeyQGUNMAPZPOSWBJ-OEQHGMQKSA-N
MW429.99 g/mol
LogP5.62
Rot. Bonds8

About [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride

[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride (PubChem CID 46230994) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride.

Molecular Properties

Compound Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride
PubChem CID46230994
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride
SMILESCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-3-25(28)29-24(20-13-8-5-9-14-20)18-22-16-10-15-21(26(22)2)17-23(27)19-11-6-4-7-12-19;/h4-9,11-14,21-22,24H,3,10,15-18H2,1-2H3;1H/t21-,22+,24+;/m1./s1
InChIKeyQGUNMAPZPOSWBJ-OEQHGMQKSA-N
XLogP5.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride 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 [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride?
The IUPAC name of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride (CID 46230994) is [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride.
What is the SMILES notation for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride?
The canonical SMILES for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride is CCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl.
What is the InChIKey of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride?
The InChIKey is QGUNMAPZPOSWBJ-OEQHGMQKSA-N. The full InChI is InChI=1S/C25H31NO3.ClH/c1-3-25(28)29-24(20-13-8-5-9-14-20)18-22-16-10-15-21(26(22)2)17-23(27)19-11-6-4-7-12-19;/h4-9,11-14,21-22,24H,3,10,15-18H2,1-2H3;1H/t21-,22+,24+;/m1./s1.
What are the key properties of [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride?
[(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethyl] propanoate;hydrochloride is sourced from PubChem (CID 46230994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).