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

C17H19N5O — CID 171552367

IUPAC11-[(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
InChIInChI=1S/C17H19N5O/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/h3-7,12H,1-2,8-11H2,(H,20,23)/b6-5-,13-7+
InChIKeyJJZFIUJJQFDXQI-RKOYKYSNSA-N
MW309.37 g/mol
LogP1.63
Rot. Bonds5

About 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

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 171552367) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 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 Name11-[(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 CID171552367
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name11-[(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
InChIInChI=1S/C17H19N5O/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/h3-7,12H,1-2,8-11H2,(H,20,23)/b6-5-,13-7+
InChIKeyJJZFIUJJQFDXQI-RKOYKYSNSA-N
XLogP1.63
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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
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

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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.
What is the InChIKey of 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 JJZFIUJJQFDXQI-RKOYKYSNSA-N. The full InChI is InChI=1S/C17H19N5O/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/h3-7,12H,1-2,8-11H2,(H,20,23)/b6-5-,13-7+.
What are the key properties of 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?
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 309.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 171552367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).