(3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol

C33H35NO3 — CID 10601243

IUPAC(3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol
SMILESC[C@@H]1CC[C@](O)(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)CN1Cc1ccccc1
InChIInChI=1S/C33H35NO3/c1-26-19-20-33(35,25-34(26)22-27-11-5-2-6-12-27)30-17-18-31(36-23-28-13-7-3-8-14-28)32(21-30)37-24-29-15-9-4-10-16-29/h2-18,21,26,35H,19-20,22-25H2,1H3/t26-,33-/m1/s1
InChIKeyCWAVPPPUCBLCGY-UTONBFNKSA-N
MW493.65 g/mol
LogP6.72
Rot. Bonds9

About (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol

(3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol (PubChem CID 10601243) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol
PubChem CID10601243
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name(3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol
SMILESC[C@@H]1CC[C@](O)(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)CN1Cc1ccccc1
InChIInChI=1S/C33H35NO3/c1-26-19-20-33(35,25-34(26)22-27-11-5-2-6-12-27)30-17-18-31(36-23-28-13-7-3-8-14-28)32(21-30)37-24-29-15-9-4-10-16-29/h2-18,21,26,35H,19-20,22-25H2,1H3/t26-,33-/m1/s1
InChIKeyCWAVPPPUCBLCGY-UTONBFNKSA-N
XLogP6.72
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol?
The IUPAC name of (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol (CID 10601243) is (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol.
What is the SMILES notation for (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol?
The canonical SMILES for (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol is C[C@@H]1CC[C@](O)(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)CN1Cc1ccccc1.
What is the InChIKey of (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol?
The InChIKey is CWAVPPPUCBLCGY-UTONBFNKSA-N. The full InChI is InChI=1S/C33H35NO3/c1-26-19-20-33(35,25-34(26)22-27-11-5-2-6-12-27)30-17-18-31(36-23-28-13-7-3-8-14-28)32(21-30)37-24-29-15-9-4-10-16-29/h2-18,21,26,35H,19-20,22-25H2,1H3/t26-,33-/m1/s1.
What are the key properties of (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol?
(3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol has a molecular weight of 493.65 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-6-methylpiperidin-3-ol is sourced from PubChem (CID 10601243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).