19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene

C16H27N3O4 — CID 14203816

IUPAC19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene
SMILESCOc1cc2nc(c1)CNCCOCCOCCOCCNC2
InChIInChI=1S/C16H27N3O4/c1-20-16-10-14-12-17-2-4-21-6-8-23-9-7-22-5-3-18-13-15(11-16)19-14/h10-11,17-18H,2-9,12-13H2,1H3
InChIKeyZTWPBVVBDIKGFZ-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.33
Rot. Bonds1

About 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene

19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene (PubChem CID 14203816) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene.

Molecular Properties

Compound Name19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene
PubChem CID14203816
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene
SMILESCOc1cc2nc(c1)CNCCOCCOCCOCCNC2
InChIInChI=1S/C16H27N3O4/c1-20-16-10-14-12-17-2-4-21-6-8-23-9-7-22-5-3-18-13-15(11-16)19-14/h10-11,17-18H,2-9,12-13H2,1H3
InChIKeyZTWPBVVBDIKGFZ-UHFFFAOYSA-N
XLogP0.33
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene?
The IUPAC name of 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene (CID 14203816) is 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene.
What is the SMILES notation for 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene?
The canonical SMILES for 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene is COc1cc2nc(c1)CNCCOCCOCCOCCNC2.
What is the InChIKey of 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene?
The InChIKey is ZTWPBVVBDIKGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-20-16-10-14-12-17-2-4-21-6-8-23-9-7-22-5-3-18-13-15(11-16)19-14/h10-11,17-18H,2-9,12-13H2,1H3.
What are the key properties of 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene?
19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene has a molecular weight of 325.41 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methoxy-6,9,12-trioxa-3,15,21-triazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene is sourced from PubChem (CID 14203816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).