5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane

C12H18N2O4 — CID 73080243

IUPAC5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane
SMILESCC12COC3C4OCC5(C)COC(C(OC1)N32)N45
InChIInChI=1S/C12H18N2O4/c1-11-3-15-7-9-14-10(8(13(7)11)16-4-11)18-6-12(14,2)5-17-9/h7-10H,3-6H2,1-2H3
InChIKeyGFPYVUSCUJSIQA-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.45
Rot. Bonds

About 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane

5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane (PubChem CID 73080243) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane.

Molecular Properties

Compound Name5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane
PubChem CID73080243
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane
SMILESCC12COC3C4OCC5(C)COC(C(OC1)N32)N45
InChIInChI=1S/C12H18N2O4/c1-11-3-15-7-9-14-10(8(13(7)11)16-4-11)18-6-12(14,2)5-17-9/h7-10H,3-6H2,1-2H3
InChIKeyGFPYVUSCUJSIQA-UHFFFAOYSA-N
XLogP-0.45
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane?
The IUPAC name of 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane (CID 73080243) is 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane.
What is the SMILES notation for 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane?
The canonical SMILES for 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane is CC12COC3C4OCC5(C)COC(C(OC1)N32)N45.
What is the InChIKey of 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane?
The InChIKey is GFPYVUSCUJSIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-11-3-15-7-9-14-10(8(13(7)11)16-4-11)18-6-12(14,2)5-17-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane?
5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane has a molecular weight of 254.29 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-3,7,10,14-tetraoxa-15,16-diazapentacyclo[7.5.1.12,5.012,15.08,16]hexadecane is sourced from PubChem (CID 73080243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).