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-methylphenyl)ethanimine

C29H23N5O2 — CID 2868243

IUPACN-[(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-methylphenyl)ethanimine
SMILESCC(=NOCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)c1ccc(C)cc1
InChIInChI=1S/C29H23N5O2/c1-19-13-15-21(16-14-19)20(2)33-35-17-24-31-28-26-25(22-9-5-3-6-10-22)27(23-11-7-4-8-12-23)36-29(26)30-18-34(28)32-24/h3-16,18H,17H2,1-2H3
InChIKeyMHMGEUIICQUDBG-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.45
Rot. Bonds6

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-methylphenyl)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-methylphenyl)ethanimine (PubChem CID 2868243) has the molecular formula C29H23N5O2 and a molecular weight of 473.54 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-methylphenyl)ethanimine.

Molecular Properties

Compound NameN-[(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-methylphenyl)ethanimine
PubChem CID2868243
Molecular FormulaC29H23N5O2
Molecular Weight473.54 g/mol
Exact Mass473.19
IUPAC NameN-[(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-methylphenyl)ethanimine
SMILESCC(=NOCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)c1ccc(C)cc1
InChIInChI=1S/C29H23N5O2/c1-19-13-15-21(16-14-19)20(2)33-35-17-24-31-28-26-25(22-9-5-3-6-10-22)27(23-11-7-4-8-12-23)36-29(26)30-18-34(28)32-24/h3-16,18H,17H2,1-2H3
InChIKeyMHMGEUIICQUDBG-UHFFFAOYSA-N
XLogP6.45
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-methylphenyl)ethanimine with MolForge

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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-methylphenyl)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-methylphenyl)ethanimine (CID 2868243) 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-methylphenyl)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-methylphenyl)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-methylphenyl)ethanimine is CC(=NOCc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1)c1ccc(C)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-methylphenyl)ethanimine?
The InChIKey is MHMGEUIICQUDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2/c1-19-13-15-21(16-14-19)20(2)33-35-17-24-31-28-26-25(22-9-5-3-6-10-22)27(23-11-7-4-8-12-23)36-29(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-methylphenyl)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-methylphenyl)ethanimine has a molecular weight of 473.54 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylphenyl)ethanimine is sourced from PubChem (CID 2868243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).