(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine

C24H32N4O — CID 171081190

IUPAC(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine
SMILESC=C/C1=C\C(=C)/C(C)=N/C(=N\CC)Nc2cccc(c2)CN(C)C/C=C/CCO1
InChIInChI=1S/C24H32N4O/c1-6-23-16-19(3)20(4)26-24(25-7-2)27-22-13-11-12-21(17-22)18-28(5)14-9-8-10-15-29-23/h6,8-9,11-13,16-17H,1,3,7,10,14-15,18H2,2,4-5H3,(H,25,27)/b9-8+,23-16+,26-20-
InChIKeyFRUINBGJEYURFU-FDMWRMDMSA-N
MW392.55 g/mol
LogP4.97
Rot. Bonds2

About (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine

(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine (PubChem CID 171081190) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine.

Molecular Properties

Compound Name(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine
PubChem CID171081190
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine
SMILESC=C/C1=C\C(=C)/C(C)=N/C(=N\CC)Nc2cccc(c2)CN(C)C/C=C/CCO1
InChIInChI=1S/C24H32N4O/c1-6-23-16-19(3)20(4)26-24(25-7-2)27-22-13-11-12-21(17-22)18-28(5)14-9-8-10-15-29-23/h6,8-9,11-13,16-17H,1,3,7,10,14-15,18H2,2,4-5H3,(H,25,27)/b9-8+,23-16+,26-20-
InChIKeyFRUINBGJEYURFU-FDMWRMDMSA-N
XLogP4.97
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine?
The IUPAC name of (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine (CID 171081190) is (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine.
What is the SMILES notation for (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine?
The canonical SMILES for (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine is C=C/C1=C\C(=C)/C(C)=N/C(=N\CC)Nc2cccc(c2)CN(C)C/C=C/CCO1.
What is the InChIKey of (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine?
The InChIKey is FRUINBGJEYURFU-FDMWRMDMSA-N. The full InChI is InChI=1S/C24H32N4O/c1-6-23-16-19(3)20(4)26-24(25-7-2)27-22-13-11-12-21(17-22)18-28(5)14-9-8-10-15-29-23/h6,8-9,11-13,16-17H,1,3,7,10,14-15,18H2,2,4-5H3,(H,25,27)/b9-8+,23-16+,26-20-.
What are the key properties of (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine?
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine has a molecular weight of 392.55 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine is sourced from PubChem (CID 171081190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).