ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one

C19H25N5O — CID 171552366

IUPACethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one
SMILESC=C/C=C\C=C(/C=C)CN1CCc2c(c(=O)[nH]n3cnnc23)C1.CC
InChIInChI=1S/C17H19N5O.C2H6/c1-3-5-6-7-13(4-2)10-21-9-8-14-15(11-21)17(23)20-22-12-18-19-16(14)22;1-2/h3-7,12H,1-2,8-11H2,(H,20,23);1-2H3/b6-5-,13-7+;
InChIKeyCAMNYZXYOHNQOD-XFYLISRWSA-N
MW339.44 g/mol
LogP2.66
Rot. Bonds5

About ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one

ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one (PubChem CID 171552366) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Nameethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one
PubChem CID171552366
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Nameethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one
SMILESC=C/C=C\C=C(/C=C)CN1CCc2c(c(=O)[nH]n3cnnc23)C1.CC
InChIInChI=1S/C17H19N5O.C2H6/c1-3-5-6-7-13(4-2)10-21-9-8-14-15(11-21)17(23)20-22-12-18-19-16(14)22;1-2/h3-7,12H,1-2,8-11H2,(H,20,23);1-2H3/b6-5-,13-7+;
InChIKeyCAMNYZXYOHNQOD-XFYLISRWSA-N
XLogP2.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

7-ethenyl-8-[(Z)-prop-1-enyl]-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one
CID 145324809
11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one
CID 171552367

Frequently Asked Questions

What is the IUPAC name of ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one?
The IUPAC name of ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one (CID 171552366) is ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one is C=C/C=C\C=C(/C=C)CN1CCc2c(c(=O)[nH]n3cnnc23)C1.CC.
What is the InChIKey of ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one?
The InChIKey is CAMNYZXYOHNQOD-XFYLISRWSA-N. The full InChI is InChI=1S/C17H19N5O.C2H6/c1-3-5-6-7-13(4-2)10-21-9-8-14-15(11-21)17(23)20-22-12-18-19-16(14)22;1-2/h3-7,12H,1-2,8-11H2,(H,20,23);1-2H3/b6-5-,13-7+;.
What are the key properties of ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one?
ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one has a molecular weight of 339.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 171552366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).