3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane

C14H30N6O2 — CID 102500632

IUPAC3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane
SMILESC1CN2COCNC3CNCCN(COCNC(CN1)C2)C3
InChIInChI=1S/C14H30N6O2/c1-3-19-7-13(5-15-1)17-9-22-12-20-4-2-16-6-14(8-20)18-10-21-11-19/h13-18H,1-12H2
InChIKeyDXVOHCPVANEEJU-UHFFFAOYSA-N
MW314.43 g/mol
LogP-2.41
Rot. Bonds

About 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane

3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane (PubChem CID 102500632) has the molecular formula C14H30N6O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane.

Molecular Properties

Compound Name3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane
PubChem CID102500632
Molecular FormulaC14H30N6O2
Molecular Weight314.43 g/mol
Exact Mass314.24
IUPAC Name3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane
SMILESC1CN2COCNC3CNCCN(COCNC(CN1)C2)C3
InChIInChI=1S/C14H30N6O2/c1-3-19-7-13(5-15-1)17-9-22-12-20-4-2-16-6-14(8-20)18-10-21-11-19/h13-18H,1-12H2
InChIKeyDXVOHCPVANEEJU-UHFFFAOYSA-N
XLogP-2.41
TPSA73.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-2.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane?
The IUPAC name of 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane (CID 102500632) is 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane.
What is the SMILES notation for 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane?
The canonical SMILES for 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane is C1CN2COCNC3CNCCN(COCNC(CN1)C2)C3.
What is the InChIKey of 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane?
The InChIKey is DXVOHCPVANEEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N6O2/c1-3-19-7-13(5-15-1)17-9-22-12-20-4-2-16-6-14(8-20)18-10-21-11-19/h13-18H,1-12H2.
What are the key properties of 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane?
3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane has a molecular weight of 314.43 g/mol, XLogP of -2.41, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dioxa-1,5,8,11,15,18-hexazatricyclo[14.4.1.16,11]docosane is sourced from PubChem (CID 102500632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).