N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine

C29H23N5O3 — CID 3795932

About N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine

N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine (PubChem CID 3795932) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine.

Molecular Properties

• Compound Name: N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine
• PubChem CID: 3795932
• Molecular Formula: C29H23N5O3
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine
• SMILES: COc1ccc(C(C)=NOCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1
• InChI: InChI=1S/C29H23N5O3/c1-19(20-13-15-23(35-2)16-14-20)33-36-17-24-31-28-26-25(21-9-5-3-6-10-21)27(22-11-7-4-8-12-22)37-29(26)30-18-34(28)32-24/h3-16,18H,17H2,1-2H3
• InChIKey: GHXOHBJAOPZUPY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 87.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine?

The IUPAC name of N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine (CID 3795932) is N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine.

What is the SMILES notation for N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine?

The canonical SMILES for N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine is COc1ccc(C(C)=NOCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1.

What is the InChIKey of N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine?

The InChIKey is GHXOHBJAOPZUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3/c1-19(20-13-15-23(35-2)16-14-20)33-36-17-24-31-28-26-25(21-9-5-3-6-10-21)27(22-11-7-4-8-12-22)37-29(26)30-18-34(28)32-24/h3-16,18H,17H2,1-2H3.

What are the key properties of N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine?

N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine has a molecular weight of 489.54 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(4-methoxyphenyl)ethanimine is sourced from PubChem (CID 3795932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).