7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C26H30N2O — CID 59188492

IUPAC7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILES[C-]#[N+]/C(C)=C1/C=COC(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)=C1
InChIInChI=1S/C26H30N2O/c1-18(27-6)20-9-14-29-21(17-20)8-7-19-15-22-24-23(16-19)26(4,5)11-13-28(24)12-10-25(22,2)3/h7-9,14-17H,10-13H2,1-5H3/b8-7+,20-18-
InChIKeyYGMAJLHGOIGFCT-FSGMYKIISA-N
MW386.54 g/mol
LogP6.49
Rot. Bonds2

About 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 59188492) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID59188492
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILES[C-]#[N+]/C(C)=C1/C=COC(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)=C1
InChIInChI=1S/C26H30N2O/c1-18(27-6)20-9-14-29-21(17-20)8-7-19-15-22-24-23(16-19)26(4,5)11-13-28(24)12-10-25(22,2)3/h7-9,14-17H,10-13H2,1-5H3/b8-7+,20-18-
InChIKeyYGMAJLHGOIGFCT-FSGMYKIISA-N
XLogP6.49
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 59188492) is 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is [C-]#[N+]/C(C)=C1/C=COC(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)=C1.
What is the InChIKey of 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is YGMAJLHGOIGFCT-FSGMYKIISA-N. The full InChI is InChI=1S/C26H30N2O/c1-18(27-6)20-9-14-29-21(17-20)8-7-19-15-22-24-23(16-19)26(4,5)11-13-28(24)12-10-25(22,2)3/h7-9,14-17H,10-13H2,1-5H3/b8-7+,20-18-.
What are the key properties of 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 386.54 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 59188492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).