1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone

C30H34N2O5 — CID 134833270

IUPAC1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone
SMILESCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1C(C)=O
InChIInChI=1S/C30H34N2O5/c1-23(33)31-18-29(36-20-26-14-8-4-9-15-26)30(37-21-27-16-10-5-11-17-27)28(32(31)24(2)34)22-35-19-25-12-6-3-7-13-25/h3-17,28-30H,18-22H2,1-2H3/t28-,29-,30-/m0/s1
InChIKeyAMSRZXRAMYOXOZ-DTXPUJKBSA-N
MW502.61 g/mol
LogP4.37
Rot. Bonds10

About 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone

1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone (PubChem CID 134833270) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone
PubChem CID134833270
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone
SMILESCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1C(C)=O
InChIInChI=1S/C30H34N2O5/c1-23(33)31-18-29(36-20-26-14-8-4-9-15-26)30(37-21-27-16-10-5-11-17-27)28(32(31)24(2)34)22-35-19-25-12-6-3-7-13-25/h3-17,28-30H,18-22H2,1-2H3/t28-,29-,30-/m0/s1
InChIKeyAMSRZXRAMYOXOZ-DTXPUJKBSA-N
XLogP4.37
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone (CID 134833270) is 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone is CC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1C(C)=O.
What is the InChIKey of 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone?
The InChIKey is AMSRZXRAMYOXOZ-DTXPUJKBSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-23(33)31-18-29(36-20-26-14-8-4-9-15-26)30(37-21-27-16-10-5-11-17-27)28(32(31)24(2)34)22-35-19-25-12-6-3-7-13-25/h3-17,28-30H,18-22H2,1-2H3/t28-,29-,30-/m0/s1.
What are the key properties of 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone?
1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone has a molecular weight of 502.61 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5S)-2-acetyl-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)diazinan-1-yl]ethanone is sourced from PubChem (CID 134833270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).