2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one

C21H29N3O6 — CID 46215042

IUPAC2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
SMILESCCN1CCN(Cc2occc(=O)c2O)CCCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C21H29N3O6/c1-2-22-8-10-23(14-18-20(27)16(25)4-12-29-18)6-3-7-24(11-9-22)15-19-21(28)17(26)5-13-30-19/h4-5,12-13,27-28H,2-3,6-11,14-15H2,1H3
InChIKeyWEHXCFYKBKVFSX-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.03
Rot. Bonds5

About 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one

2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 46215042) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID46215042
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
SMILESCCN1CCN(Cc2occc(=O)c2O)CCCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C21H29N3O6/c1-2-22-8-10-23(14-18-20(27)16(25)4-12-29-18)6-3-7-24(11-9-22)15-19-21(28)17(26)5-13-30-19/h4-5,12-13,27-28H,2-3,6-11,14-15H2,1H3
InChIKeyWEHXCFYKBKVFSX-UHFFFAOYSA-N
XLogP1.03
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one 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-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one (CID 46215042) is 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one is CCN1CCN(Cc2occc(=O)c2O)CCCN(Cc2occc(=O)c2O)CC1.
What is the InChIKey of 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is WEHXCFYKBKVFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-2-22-8-10-23(14-18-20(27)16(25)4-12-29-18)6-3-7-24(11-9-22)15-19-21(28)17(26)5-13-30-19/h4-5,12-13,27-28H,2-3,6-11,14-15H2,1H3.
What are the key properties of 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one?
2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 419.48 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 46215042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).