(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine

C34H35NO4 — CID 101178041

IUPAC(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine
SMILESc1ccc(COCC2=NC[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H35NO4/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28/h1-20,32-34H,21-26H2/t32-,33+,34+/m0/s1
InChIKeyRDJOONXOENOQOK-LBFZIJHGSA-N
MW521.66 g/mol
LogP6.41
Rot. Bonds13

About (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine

(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine (PubChem CID 101178041) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine
PubChem CID101178041
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Name(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine
SMILESc1ccc(COCC2=NC[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H35NO4/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28/h1-20,32-34H,21-26H2/t32-,33+,34+/m0/s1
InChIKeyRDJOONXOENOQOK-LBFZIJHGSA-N
XLogP6.41
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine?
The IUPAC name of (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine (CID 101178041) is (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine?
The canonical SMILES for (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine is c1ccc(COCC2=NC[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine?
The InChIKey is RDJOONXOENOQOK-LBFZIJHGSA-N. The full InChI is InChI=1S/C34H35NO4/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28/h1-20,32-34H,21-26H2/t32-,33+,34+/m0/s1.
What are the key properties of (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine?
(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine has a molecular weight of 521.66 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 101178041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).