(E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine

C23H21N7O3 — CID 6880012

IUPAC(E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1OC
InChIInChI=1S/C23H21N7O3/c1-31-19-9-8-17(10-20(19)32-2)11-26-33-14-21-27-23-18-12-25-29(13-16-6-4-3-5-7-16)22(18)24-15-30(23)28-21/h3-12,15H,13-14H2,1-2H3/b26-11+
InChIKeyDIJNGWLRCYMNLS-KBKYJPHKSA-N
MW443.47 g/mol
LogP3.09
Rot. Bonds8

About (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine

(E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine (PubChem CID 6880012) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
PubChem CID6880012
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name(E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1OC
InChIInChI=1S/C23H21N7O3/c1-31-19-9-8-17(10-20(19)32-2)11-26-33-14-21-27-23-18-12-25-29(13-16-6-4-3-5-7-16)22(18)24-15-30(23)28-21/h3-12,15H,13-14H2,1-2H3/b26-11+
InChIKeyDIJNGWLRCYMNLS-KBKYJPHKSA-N
XLogP3.09
TPSA100.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine?
The IUPAC name of (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine (CID 6880012) is (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine is COc1ccc(/C=N/OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1OC.
What is the InChIKey of (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine?
The InChIKey is DIJNGWLRCYMNLS-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-31-19-9-8-17(10-20(19)32-2)11-26-33-14-21-27-23-18-12-25-29(13-16-6-4-3-5-7-16)22(18)24-15-30(23)28-21/h3-12,15H,13-14H2,1-2H3/b26-11+.
What are the key properties of (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine?
(E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine has a molecular weight of 443.47 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine is sourced from PubChem (CID 6880012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).