(3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one

C36H38N2O2 — CID 92966494

IUPAC(3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one
SMILESCN1C[C@H](c2ccccc2)C(O)([C@]2(c3ccccc3)CN(C)C[C@H](c3ccccc3)C2=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H38N2O2/c1-37-24-32(28-17-9-4-10-18-28)36(40,33(25-37)29-19-11-5-12-20-29)35(30-21-13-6-14-22-30)26-38(2)23-31(34(35)39)27-15-7-3-8-16-27/h3-22,31-33,40H,23-26H2,1-2H3/t31-,32-,33-,35+/m1/s1
InChIKeyMYEJTRVASCARKF-KCCSVVJASA-N
MW530.71 g/mol
LogP5.47
Rot. Bonds5

About (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one

(3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one (PubChem CID 92966494) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one.

Molecular Properties

Compound Name(3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one
PubChem CID92966494
Molecular FormulaC36H38N2O2
Molecular Weight530.71 g/mol
Exact Mass530.29
IUPAC Name(3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one
SMILESCN1C[C@H](c2ccccc2)C(O)([C@]2(c3ccccc3)CN(C)C[C@H](c3ccccc3)C2=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H38N2O2/c1-37-24-32(28-17-9-4-10-18-28)36(40,33(25-37)29-19-11-5-12-20-29)35(30-21-13-6-14-22-30)26-38(2)23-31(34(35)39)27-15-7-3-8-16-27/h3-22,31-33,40H,23-26H2,1-2H3/t31-,32-,33-,35+/m1/s1
InChIKeyMYEJTRVASCARKF-KCCSVVJASA-N
XLogP5.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-1-methyl-3-phenylazetidin-2-one
CID 12610933
3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one
CID 25204460
ethyl (3R,5R)-1-methyl-4-oxo-5-phenylpiperidine-3-carboxylate
CID 92859017
(3S,4R)-3-hydroxy-1,4-dimethyl-3-phenylazetidin-2-one
CID 102008054
1,3,5-trimethyl-4-phenylpiperidin-4-ol;hydrochloride
CID 126467809
1-acetyl-2-hydroxy-4-phenylpyrrolidin-3-one
CID 15324559
(3S,5S)-1,3,5-trimethyl-4-phenylpiperidine-4-carboxylic acid
CID 86339150
(3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 70394822
2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 14571110
3-hydroxy-1-methyl-5-nitro-5-phenylpiperidin-2-one
CID 59438453
cis-(1R,2R)-1,2-diphenylcyclopropan-1-ol
CID 165358316
(4R)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 71497499

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one?
The IUPAC name of (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one (CID 92966494) is (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one.
What is the SMILES notation for (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one?
The canonical SMILES for (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one is CN1C[C@H](c2ccccc2)C(O)([C@]2(c3ccccc3)CN(C)C[C@H](c3ccccc3)C2=O)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one?
The InChIKey is MYEJTRVASCARKF-KCCSVVJASA-N. The full InChI is InChI=1S/C36H38N2O2/c1-37-24-32(28-17-9-4-10-18-28)36(40,33(25-37)29-19-11-5-12-20-29)35(30-21-13-6-14-22-30)26-38(2)23-31(34(35)39)27-15-7-3-8-16-27/h3-22,31-33,40H,23-26H2,1-2H3/t31-,32-,33-,35+/m1/s1.
What are the key properties of (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one?
(3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one has a molecular weight of 530.71 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(3S,5S)-4-hydroxy-1-methyl-3,5-diphenylpiperidin-4-yl]-1-methyl-3,5-diphenylpiperidin-4-one is sourced from PubChem (CID 92966494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).