(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one

C35H37NO4 — CID 137394852

IUPAC(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one
SMILESO=C1N[C@H](CCCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H37NO4/c37-35-34(40-26-30-20-11-4-12-21-30)33(39-25-29-18-9-3-10-19-29)32(38-24-28-16-7-2-8-17-28)31(36-35)23-13-22-27-14-5-1-6-15-27/h1-12,14-21,31-34H,13,22-26H2,(H,36,37)/t31-,32-,33+,34+/m1/s1
InChIKeyCWMMDJVAPYLHQJ-WZJLIZBTSA-N
MW535.68 g/mol
LogP6.26
Rot. Bonds13

About (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one

(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one (PubChem CID 137394852) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one
PubChem CID137394852
Molecular FormulaC35H37NO4
Molecular Weight535.68 g/mol
Exact Mass535.27
IUPAC Name(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one
SMILESO=C1N[C@H](CCCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H37NO4/c37-35-34(40-26-30-20-11-4-12-21-30)33(39-25-29-18-9-3-10-19-29)32(38-24-28-16-7-2-8-17-28)31(36-35)23-13-22-27-14-5-1-6-15-27/h1-12,14-21,31-34H,13,22-26H2,(H,36,37)/t31-,32-,33+,34+/m1/s1
InChIKeyCWMMDJVAPYLHQJ-WZJLIZBTSA-N
XLogP6.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one?
The IUPAC name of (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one (CID 137394852) is (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one.
What is the SMILES notation for (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one?
The canonical SMILES for (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one is O=C1N[C@H](CCCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one?
The InChIKey is CWMMDJVAPYLHQJ-WZJLIZBTSA-N. The full InChI is InChI=1S/C35H37NO4/c37-35-34(40-26-30-20-11-4-12-21-30)33(39-25-29-18-9-3-10-19-29)32(38-24-28-16-7-2-8-17-28)31(36-35)23-13-22-27-14-5-1-6-15-27/h1-12,14-21,31-34H,13,22-26H2,(H,36,37)/t31-,32-,33+,34+/m1/s1.
What are the key properties of (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one?
(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one has a molecular weight of 535.68 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(3-phenylpropyl)piperidin-2-one is sourced from PubChem (CID 137394852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).