1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone

C28H32N2O4 — CID 134833358

IUPAC1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1
InChIInChI=1S/C28H32N2O4/c1-22(31)30-17-27(33-19-24-13-7-3-8-14-24)28(34-20-25-15-9-4-10-16-25)26(29-30)21-32-18-23-11-5-2-6-12-23/h2-16,26-29H,17-21H2,1H3/t26-,27-,28-/m1/s1
InChIKeyJGAAJJISXPLLPP-JCYYIGJDSA-N
MW460.57 g/mol
LogP4.11
Rot. Bonds10

About 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone

1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone (PubChem CID 134833358) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone
PubChem CID134833358
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1
InChIInChI=1S/C28H32N2O4/c1-22(31)30-17-27(33-19-24-13-7-3-8-14-24)28(34-20-25-15-9-4-10-16-25)26(29-30)21-32-18-23-11-5-2-6-12-23/h2-16,26-29H,17-21H2,1H3/t26-,27-,28-/m1/s1
InChIKeyJGAAJJISXPLLPP-JCYYIGJDSA-N
XLogP4.11
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone (CID 134833358) is 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone is CC(=O)N1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1.
What is the InChIKey of 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone?
The InChIKey is JGAAJJISXPLLPP-JCYYIGJDSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-22(31)30-17-27(33-19-24-13-7-3-8-14-24)28(34-20-25-15-9-4-10-16-25)26(29-30)21-32-18-23-11-5-2-6-12-23/h2-16,26-29H,17-21H2,1H3/t26-,27-,28-/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone?
1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone has a molecular weight of 460.57 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone is sourced from PubChem (CID 134833358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).