(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one

C33H32N2O2 — CID 5327553

IUPAC(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](/C=C/c2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C33H32N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-22,30-32,36H,23-25H2/b22-21+/t30-,31-,32-/m1/s1
InChIKeyRARDCAYFHJNXRJ-IIOHFFPZSA-N
MW488.63 g/mol
LogP6.18
Rot. Bonds8

About (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one

(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one (PubChem CID 5327553) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one
PubChem CID5327553
Molecular FormulaC33H32N2O2
Molecular Weight488.63 g/mol
Exact Mass488.25
IUPAC Name(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](/C=C/c2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C33H32N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-22,30-32,36H,23-25H2/b22-21+/t30-,31-,32-/m1/s1
InChIKeyRARDCAYFHJNXRJ-IIOHFFPZSA-N
XLogP6.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one (CID 5327553) is (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one is O=C1N(Cc2ccccc2)[C@H](/C=C/c2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one?
The InChIKey is RARDCAYFHJNXRJ-IIOHFFPZSA-N. The full InChI is InChI=1S/C33H32N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-22,30-32,36H,23-25H2/b22-21+/t30-,31-,32-/m1/s1.
What are the key properties of (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one?
(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one has a molecular weight of 488.63 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 5327553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).