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

C23H28N2O5 — CID 134833359

IUPAC1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone
SMILESCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C23H28N2O5/c1-17(27)24-13-22(29-15-19-9-5-3-6-10-19)23(21(14-26)25(24)18(2)28)30-16-20-11-7-4-8-12-20/h3-12,21-23,26H,13-16H2,1-2H3/t21-,22-,23-/m0/s1
InChIKeyLUBXNPWPWYYQKX-VABKMULXSA-N
MW412.49 g/mol
LogP2.14
Rot. Bonds7

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

1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone (PubChem CID 134833359) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone
PubChem CID134833359
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone
SMILESCC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C23H28N2O5/c1-17(27)24-13-22(29-15-19-9-5-3-6-10-19)23(21(14-26)25(24)18(2)28)30-16-20-11-7-4-8-12-20/h3-12,21-23,26H,13-16H2,1-2H3/t21-,22-,23-/m0/s1
InChIKeyLUBXNPWPWYYQKX-VABKMULXSA-N
XLogP2.14
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone (CID 134833359) is 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone is CC(=O)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](CO)N1C(C)=O.
What is the InChIKey of 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone?
The InChIKey is LUBXNPWPWYYQKX-VABKMULXSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-17(27)24-13-22(29-15-19-9-5-3-6-10-19)23(21(14-26)25(24)18(2)28)30-16-20-11-7-4-8-12-20/h3-12,21-23,26H,13-16H2,1-2H3/t21-,22-,23-/m0/s1.
What are the key properties of 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone?
1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone has a molecular weight of 412.49 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5S)-2-acetyl-3-(hydroxymethyl)-4,5-bis(phenylmethoxy)diazinan-1-yl]ethanone is sourced from PubChem (CID 134833359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).