2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile

C33H37N3O — CID 102452940

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C/C4=CC(=C(C#N)C#N)C=C(C5CC6CCC5C6)O4)cc1c32
InChIInChI=1S/C33H37N3O/c1-32(2)9-11-36-12-10-33(3,4)29-16-22(15-28(32)31(29)36)6-8-26-17-24(25(19-34)20-35)18-30(37-26)27-14-21-5-7-23(27)13-21/h6,8,15-18,21,23,27H,5,7,9-14H2,1-4H3/b8-6+
InChIKeyIMMOIZCGTMMQMK-SOFGYWHQSA-N
MW491.68 g/mol
LogP7.45
Rot. Bonds3

About 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 102452940) has the molecular formula C33H37N3O and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID102452940
Molecular FormulaC33H37N3O
Molecular Weight491.68 g/mol
Exact Mass491.29
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC1(C)CCN2CCC(C)(C)c3cc(/C=C/C4=CC(=C(C#N)C#N)C=C(C5CC6CCC5C6)O4)cc1c32
InChIInChI=1S/C33H37N3O/c1-32(2)9-11-36-12-10-33(3,4)29-16-22(15-28(32)31(29)36)6-8-26-17-24(25(19-34)20-35)18-30(37-26)27-14-21-5-7-23(27)13-21/h6,8,15-18,21,23,27H,5,7,9-14H2,1-4H3/b8-6+
InChIKeyIMMOIZCGTMMQMK-SOFGYWHQSA-N
XLogP7.45
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 102452940) is 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile is CC1(C)CCN2CCC(C)(C)c3cc(/C=C/C4=CC(=C(C#N)C#N)C=C(C5CC6CCC5C6)O4)cc1c32.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is IMMOIZCGTMMQMK-SOFGYWHQSA-N. The full InChI is InChI=1S/C33H37N3O/c1-32(2)9-11-36-12-10-33(3,4)29-16-22(15-28(32)31(29)36)6-8-26-17-24(25(19-34)20-35)18-30(37-26)27-14-21-5-7-23(27)13-21/h6,8,15-18,21,23,27H,5,7,9-14H2,1-4H3/b8-6+.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 491.68 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 102452940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).