ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate

C19H26N2O4 — CID 16759623

IUPACethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C
InChIInChI=1S/C19H26N2O4/c1-4-25-17(23)12-21-13(2)18(14(3)22)16(20-19(21)24)11-10-15-8-6-5-7-9-15/h5-9,13,16,18H,4,10-12H2,1-3H3,(H,20,24)/t13-,16+,18+/m1/s1
InChIKeyDNHKQFBGGUUIKG-SKDZVZGDSA-N
MW346.43 g/mol
LogP2.17
Rot. Bonds7

About ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate

ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate (PubChem CID 16759623) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate
PubChem CID16759623
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C
InChIInChI=1S/C19H26N2O4/c1-4-25-17(23)12-21-13(2)18(14(3)22)16(20-19(21)24)11-10-15-8-6-5-7-9-15/h5-9,13,16,18H,4,10-12H2,1-3H3,(H,20,24)/t13-,16+,18+/m1/s1
InChIKeyDNHKQFBGGUUIKG-SKDZVZGDSA-N
XLogP2.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate 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 ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate?
The IUPAC name of ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate (CID 16759623) is ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate is CCOC(=O)CN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C.
What is the InChIKey of ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate?
The InChIKey is DNHKQFBGGUUIKG-SKDZVZGDSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-25-17(23)12-21-13(2)18(14(3)22)16(20-19(21)24)11-10-15-8-6-5-7-9-15/h5-9,13,16,18H,4,10-12H2,1-3H3,(H,20,24)/t13-,16+,18+/m1/s1.
What are the key properties of ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate?
ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate has a molecular weight of 346.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,5S,6R)-5-acetyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]acetate is sourced from PubChem (CID 16759623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).