6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione

C13H12N2O7 — CID 154635231

IUPAC6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione
SMILESCN(C)c1ncc2c3c1OC(=O)CC(O)(CC(=O)O2)C(=O)O3
InChIInChI=1S/C13H12N2O7/c1-15(2)11-10-9-6(5-14-11)20-7(16)3-13(19,12(18)22-9)4-8(17)21-10/h5,19H,3-4H2,1-2H3
InChIKeyBLTRGRKCLYKECM-UHFFFAOYSA-N
MW308.25 g/mol
LogP-0.60
Rot. Bonds1

About 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione

6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione (PubChem CID 154635231) has the molecular formula C13H12N2O7 and a molecular weight of 308.25 g/mol. Its IUPAC name is 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione.

Molecular Properties

Compound Name6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione
PubChem CID154635231
Molecular FormulaC13H12N2O7
Molecular Weight308.25 g/mol
Exact Mass308.06
IUPAC Name6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione
SMILESCN(C)c1ncc2c3c1OC(=O)CC(O)(CC(=O)O2)C(=O)O3
InChIInChI=1S/C13H12N2O7/c1-15(2)11-10-9-6(5-14-11)20-7(16)3-13(19,12(18)22-9)4-8(17)21-10/h5,19H,3-4H2,1-2H3
InChIKeyBLTRGRKCLYKECM-UHFFFAOYSA-N
XLogP-0.60
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione?
The IUPAC name of 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione (CID 154635231) is 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione.
What is the SMILES notation for 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione?
The canonical SMILES for 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione is CN(C)c1ncc2c3c1OC(=O)CC(O)(CC(=O)O2)C(=O)O3.
What is the InChIKey of 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione?
The InChIKey is BLTRGRKCLYKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O7/c1-15(2)11-10-9-6(5-14-11)20-7(16)3-13(19,12(18)22-9)4-8(17)21-10/h5,19H,3-4H2,1-2H3.
What are the key properties of 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione?
6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione has a molecular weight of 308.25 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1-hydroxy-4,11,15-trioxa-7-azatricyclo[7.3.3.05,10]pentadeca-5(10),6,8-triene-3,12,14-trione is sourced from PubChem (CID 154635231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).