[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone

C21H26N2O2 — CID 70707942

IUPAC[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
SMILESCc1nccc(-c2ccccc2)c1C(=O)N1CC[C@](C)(O)C(C)(C)C1
InChIInChI=1S/C21H26N2O2/c1-15-18(17(10-12-22-15)16-8-6-5-7-9-16)19(24)23-13-11-21(4,25)20(2,3)14-23/h5-10,12,25H,11,13-14H2,1-4H3/t21-/m0/s1
InChIKeyGMOYLVNGXAHTCY-NRFANRHFSA-N
MW338.45 g/mol
LogP3.68
Rot. Bonds2

About [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone

[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone (PubChem CID 70707942) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
PubChem CID70707942
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
SMILESCc1nccc(-c2ccccc2)c1C(=O)N1CC[C@](C)(O)C(C)(C)C1
InChIInChI=1S/C21H26N2O2/c1-15-18(17(10-12-22-15)16-8-6-5-7-9-16)19(24)23-13-11-21(4,25)20(2,3)14-23/h5-10,12,25H,11,13-14H2,1-4H3/t21-/m0/s1
InChIKeyGMOYLVNGXAHTCY-NRFANRHFSA-N
XLogP3.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The IUPAC name of [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone (CID 70707942) is [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone.
What is the SMILES notation for [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The canonical SMILES for [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone is Cc1nccc(-c2ccccc2)c1C(=O)N1CC[C@](C)(O)C(C)(C)C1.
What is the InChIKey of [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The InChIKey is GMOYLVNGXAHTCY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-18(17(10-12-22-15)16-8-6-5-7-9-16)19(24)23-13-11-21(4,25)20(2,3)14-23/h5-10,12,25H,11,13-14H2,1-4H3/t21-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone has a molecular weight of 338.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone is sourced from PubChem (CID 70707942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).