3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C16H20N4O2 — CID 24804699

IUPAC3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCOc1nc2ccc(OC)nc2n2c(CC)nc(C)c12
InChIInChI=1S/C16H20N4O2/c1-5-9-22-16-14-10(3)17-12(6-2)20(14)15-11(18-16)7-8-13(19-15)21-4/h7-8H,5-6,9H2,1-4H3
InChIKeyQGUUMNJEMZDEGS-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.95
Rot. Bonds5

About 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 24804699) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID24804699
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCOc1nc2ccc(OC)nc2n2c(CC)nc(C)c12
InChIInChI=1S/C16H20N4O2/c1-5-9-22-16-14-10(3)17-12(6-2)20(14)15-11(18-16)7-8-13(19-15)21-4/h7-8H,5-6,9H2,1-4H3
InChIKeyQGUUMNJEMZDEGS-UHFFFAOYSA-N
XLogP2.95
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 24804699) is 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CCCOc1nc2ccc(OC)nc2n2c(CC)nc(C)c12.
What is the InChIKey of 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is QGUUMNJEMZDEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-5-9-22-16-14-10(3)17-12(6-2)20(14)15-11(18-16)7-8-13(19-15)21-4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 300.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-12-methoxy-5-methyl-7-propoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 24804699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).