(Z)-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-phenylethanimine

C22H19N7O — CID 6385549

IUPAC(Z)-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-phenylethanimine
SMILESC/C(=N/OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1)c1ccccc1
InChIInChI=1S/C22H19N7O/c1-16(18-10-6-3-7-11-18)27-30-14-20-25-22-19-12-24-28(13-17-8-4-2-5-9-17)21(19)23-15-29(22)26-20/h2-12,15H,13-14H2,1H3/b27-16-
InChIKeySSJJMRZHOZDWEU-YUMHPJSZSA-N
MW397.44 g/mol
LogP3.46
Rot. Bonds6

About (Z)-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-phenylethanimine

(Z)-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-phenylethanimine (PubChem CID 6385549) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is (Z)-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-phenylethanimine.

Molecular Properties

Compound Name(Z)-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-phenylethanimine
PubChem CID6385549
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name(Z)-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-phenylethanimine
SMILESC/C(=N/OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1)c1ccccc1
InChIInChI=1S/C22H19N7O/c1-16(18-10-6-3-7-11-18)27-30-14-20-25-22-19-12-24-28(13-17-8-4-2-5-9-17)21(19)23-15-29(22)26-20/h2-12,15H,13-14H2,1H3/b27-16-
InChIKeySSJJMRZHOZDWEU-YUMHPJSZSA-N
XLogP3.46
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-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-phenylethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-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-phenylethanimine?
The IUPAC name of (Z)-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-phenylethanimine (CID 6385549) is (Z)-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-phenylethanimine.
What is the SMILES notation for (Z)-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-phenylethanimine?
The canonical SMILES for (Z)-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-phenylethanimine is C/C(=N/OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1)c1ccccc1.
What is the InChIKey of (Z)-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-phenylethanimine?
The InChIKey is SSJJMRZHOZDWEU-YUMHPJSZSA-N. The full InChI is InChI=1S/C22H19N7O/c1-16(18-10-6-3-7-11-18)27-30-14-20-25-22-19-12-24-28(13-17-8-4-2-5-9-17)21(19)23-15-29(22)26-20/h2-12,15H,13-14H2,1H3/b27-16-.
What are the key properties of (Z)-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-phenylethanimine?
(Z)-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-phenylethanimine has a molecular weight of 397.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-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-phenylethanimine is sourced from PubChem (CID 6385549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).