7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene

C16H18N2O4 — CID 46958617

IUPAC7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene
SMILESCOCCN1CCOc2nc3cc4c(cc3cc2C1)OCO4
InChIInChI=1S/C16H18N2O4/c1-19-4-2-18-3-5-20-16-12(9-18)6-11-7-14-15(22-10-21-14)8-13(11)17-16/h6-8H,2-5,9-10H2,1H3
InChIKeyYJYXGMMQGHSKRY-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.80
Rot. Bonds3

About 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene

7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene (PubChem CID 46958617) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene.

Molecular Properties

Compound Name7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene
PubChem CID46958617
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene
SMILESCOCCN1CCOc2nc3cc4c(cc3cc2C1)OCO4
InChIInChI=1S/C16H18N2O4/c1-19-4-2-18-3-5-20-16-12(9-18)6-11-7-14-15(22-10-21-14)8-13(11)17-16/h6-8H,2-5,9-10H2,1H3
InChIKeyYJYXGMMQGHSKRY-UHFFFAOYSA-N
XLogP1.80
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene?
The IUPAC name of 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene (CID 46958617) is 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene.
What is the SMILES notation for 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene?
The canonical SMILES for 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene is COCCN1CCOc2nc3cc4c(cc3cc2C1)OCO4.
What is the InChIKey of 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene?
The InChIKey is YJYXGMMQGHSKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-19-4-2-18-3-5-20-16-12(9-18)6-11-7-14-15(22-10-21-14)8-13(11)17-16/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene?
7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene has a molecular weight of 302.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaene is sourced from PubChem (CID 46958617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).