5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C24H22N6O3 — CID 71523926

IUPAC5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCOc1ccc(CCn2c3ncnc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1
InChIInChI=1S/C24H22N6O3/c1-32-18-7-3-16(4-8-18)11-12-30-23-21(28-24(30)31)20-22(25-14-26-23)29(15-27-20)13-17-5-9-19(33-2)10-6-17/h3-10,14-15H,11-13H2,1-2H3
InChIKeyBNYJAZZUVPNBJK-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.80
Rot. Bonds7

About 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 71523926) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
PubChem CID71523926
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCOc1ccc(CCn2c3ncnc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1
InChIInChI=1S/C24H22N6O3/c1-32-18-7-3-16(4-8-18)11-12-30-23-21(28-24(30)31)20-22(25-14-26-23)29(15-27-20)13-17-5-9-19(33-2)10-6-17/h3-10,14-15H,11-13H2,1-2H3
InChIKeyBNYJAZZUVPNBJK-UHFFFAOYSA-N
XLogP2.80
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 71523926) is 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is COc1ccc(CCn2c3ncnc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The InChIKey is BNYJAZZUVPNBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-32-18-7-3-16(4-8-18)11-12-30-23-21(28-24(30)31)20-22(25-14-26-23)29(15-27-20)13-17-5-9-19(33-2)10-6-17/h3-10,14-15H,11-13H2,1-2H3.
What are the key properties of 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 442.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 71523926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).