2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane

C43H66N12O6 — CID 162389046

IUPAC2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane
SMILESCC.CC.CN(C)CCn1c2c(c3cncnc31)OCCCO2.CN(C)CCn1c2c(c3nccnc31)OCCCO2.CN(C)CCn1c2c(c3ncncc31)OCCCO2
InChIInChI=1S/3C13H18N4O2.2C2H6/c1-16(2)6-7-17-12-10(14-4-5-15-12)11-13(17)19-9-3-8-18-11;1-16(2)4-5-17-10-8-14-9-15-11(10)12-13(17)19-7-3-6-18-12;1-16(2)4-5-17-12-10(8-14-9-15-12)11-13(17)19-7-3-6-18-11;2*1-2/h4-5H,3,6-9H2,1-2H3;2*8-9H,3-7H2,1-2H3;2*1-2H3
InChIKeyKWRHIYGVNFMYMO-UHFFFAOYSA-N
MW847.08 g/mol
LogP5.51
Rot. Bonds9

About 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane

2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane (PubChem CID 162389046) has the molecular formula C43H66N12O6 and a molecular weight of 847.08 g/mol. Its IUPAC name is 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane.

Molecular Properties

Compound Name2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane
PubChem CID162389046
Molecular FormulaC43H66N12O6
Molecular Weight847.08 g/mol
Exact Mass846.52
IUPAC Name2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane
SMILESCC.CC.CN(C)CCn1c2c(c3cncnc31)OCCCO2.CN(C)CCn1c2c(c3nccnc31)OCCCO2.CN(C)CCn1c2c(c3ncncc31)OCCCO2
InChIInChI=1S/3C13H18N4O2.2C2H6/c1-16(2)6-7-17-12-10(14-4-5-15-12)11-13(17)19-9-3-8-18-11;1-16(2)4-5-17-10-8-14-9-15-11(10)12-13(17)19-7-3-6-18-12;1-16(2)4-5-17-12-10(8-14-9-15-12)11-13(17)19-7-3-6-18-11;2*1-2/h4-5H,3,6-9H2,1-2H3;2*8-9H,3-7H2,1-2H3;2*1-2H3
InChIKeyKWRHIYGVNFMYMO-UHFFFAOYSA-N
XLogP5.51
TPSA157.23 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.08
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane?
The IUPAC name of 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane (CID 162389046) is 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane.
What is the SMILES notation for 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane?
The canonical SMILES for 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane is CC.CC.CN(C)CCn1c2c(c3cncnc31)OCCCO2.CN(C)CCn1c2c(c3nccnc31)OCCCO2.CN(C)CCn1c2c(c3ncncc31)OCCCO2.
What is the InChIKey of 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane?
The InChIKey is KWRHIYGVNFMYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H18N4O2.2C2H6/c1-16(2)6-7-17-12-10(14-4-5-15-12)11-13(17)19-9-3-8-18-11;1-16(2)4-5-17-10-8-14-9-15-11(10)12-13(17)19-7-3-6-18-12;1-16(2)4-5-17-12-10(8-14-9-15-12)11-13(17)19-7-3-6-18-11;2*1-2/h4-5H,3,6-9H2,1-2H3;2*8-9H,3-7H2,1-2H3;2*1-2H3.
What are the key properties of 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane?
2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane has a molecular weight of 847.08 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,14-dioxa-3,5,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-3,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;2-(10,14-dioxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-8-yl)-N,N-dimethylethanamine;ethane is sourced from PubChem (CID 162389046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).