(E)-N-[[10-(4-methylphenyl)-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 7403956

IUPAC(E)-N-[[10-(4-methylphenyl)-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(-c4ccc(C)cc4)c3ncn2n1)c1ccccc1
InChIInChI=1S/C22H19N7O/c1-15-8-10-18(11-9-15)29-21-19(12-24-29)22-25-20(26-28(22)14-23-21)13-30-27-16(2)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3/b27-16+
InChIKeySYVWVCVVXCLRCY-JVWAILMASA-N
MW397.44 g/mol
LogP3.71
Rot. Bonds5

About (E)-N-[[10-(4-methylphenyl)-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

(E)-N-[[10-(4-methylphenyl)-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 7403956) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is (E)-N-[[10-(4-methylphenyl)-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(E)-N-[[10-(4-methylphenyl)-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 CID7403956
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name(E)-N-[[10-(4-methylphenyl)-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(-c4ccc(C)cc4)c3ncn2n1)c1ccccc1
InChIInChI=1S/C22H19N7O/c1-15-8-10-18(11-9-15)29-21-19(12-24-29)22-25-20(26-28(22)14-23-21)13-30-27-16(2)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3/b27-16+
InChIKeySYVWVCVVXCLRCY-JVWAILMASA-N
XLogP3.71
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[10-(4-methylphenyl)-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 (E)-N-[[10-(4-methylphenyl)-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 7403956) is (E)-N-[[10-(4-methylphenyl)-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 (E)-N-[[10-(4-methylphenyl)-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 (E)-N-[[10-(4-methylphenyl)-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(-c4ccc(C)cc4)c3ncn2n1)c1ccccc1.
What is the InChIKey of (E)-N-[[10-(4-methylphenyl)-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 SYVWVCVVXCLRCY-JVWAILMASA-N. The full InChI is InChI=1S/C22H19N7O/c1-15-8-10-18(11-9-15)29-21-19(12-24-29)22-25-20(26-28(22)14-23-21)13-30-27-16(2)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3/b27-16+.
What are the key properties of (E)-N-[[10-(4-methylphenyl)-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?
(E)-N-[[10-(4-methylphenyl)-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 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[10-(4-methylphenyl)-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 7403956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).