2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

C17H27N3O9 — CID 163864329

IUPAC2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCC(C)CC(O)COC(=O)Cn1c(=O)n(C)c(=O)n(CC(=O)OCC(C)O)c1=O
InChIInChI=1S/C17H27N3O9/c1-10(2)5-12(22)9-29-14(24)7-20-16(26)18(4)15(25)19(17(20)27)6-13(23)28-8-11(3)21/h10-12,21-22H,5-9H2,1-4H3
InChIKeyPFHWNKCKDWGESH-UHFFFAOYSA-N
MW417.42 g/mol
LogP-2.42
Rot. Bonds10

About 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (PubChem CID 163864329) has the molecular formula C17H27N3O9 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Name2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
PubChem CID163864329
Molecular FormulaC17H27N3O9
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC Name2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCC(C)CC(O)COC(=O)Cn1c(=O)n(C)c(=O)n(CC(=O)OCC(C)O)c1=O
InChIInChI=1S/C17H27N3O9/c1-10(2)5-12(22)9-29-14(24)7-20-16(26)18(4)15(25)19(17(20)27)6-13(23)28-8-11(3)21/h10-12,21-22H,5-9H2,1-4H3
InChIKeyPFHWNKCKDWGESH-UHFFFAOYSA-N
XLogP-2.42
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-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 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (CID 163864329) is 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is CC(C)CC(O)COC(=O)Cn1c(=O)n(C)c(=O)n(CC(=O)OCC(C)O)c1=O.
What is the InChIKey of 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The InChIKey is PFHWNKCKDWGESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O9/c1-10(2)5-12(22)9-29-14(24)7-20-16(26)18(4)15(25)19(17(20)27)6-13(23)28-8-11(3)21/h10-12,21-22H,5-9H2,1-4H3.
What are the key properties of 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate has a molecular weight of 417.42 g/mol, XLogP of -2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 2-[3-[2-(2-hydroxy-4-methylpentoxy)-2-oxoethyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 163864329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).