11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H17N5O3 — CID 56923252

IUPAC11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCOc1ccc(-n2ccc3c(cnc4nc(COC)nn43)c2=O)cc1
InChIInChI=1S/C18H17N5O3/c1-3-26-13-6-4-12(5-7-13)22-9-8-15-14(17(22)24)10-19-18-20-16(11-25-2)21-23(15)18/h4-10H,3,11H2,1-2H3
InChIKeyWIDOBCTWZGSOEA-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.97
Rot. Bonds5

About 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56923252) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56923252
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCOc1ccc(-n2ccc3c(cnc4nc(COC)nn43)c2=O)cc1
InChIInChI=1S/C18H17N5O3/c1-3-26-13-6-4-12(5-7-13)22-9-8-15-14(17(22)24)10-19-18-20-16(11-25-2)21-23(15)18/h4-10H,3,11H2,1-2H3
InChIKeyWIDOBCTWZGSOEA-UHFFFAOYSA-N
XLogP1.97
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56923252) is 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCOc1ccc(-n2ccc3c(cnc4nc(COC)nn43)c2=O)cc1.
What is the InChIKey of 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is WIDOBCTWZGSOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-3-26-13-6-4-12(5-7-13)22-9-8-15-14(17(22)24)10-19-18-20-16(11-25-2)21-23(15)18/h4-10H,3,11H2,1-2H3.
What are the key properties of 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 351.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 56923252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).