2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile

C30H31N3O — CID 146603319

IUPAC2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile
SMILESCC1(C)CCN2CCC(C)(C)c3cc(CCC4=CC(=C(C#N)C#N)c5ccccc5O4)cc1c32
InChIInChI=1S/C30H31N3O/c1-29(2)11-13-33-14-12-30(3,4)26-16-20(15-25(29)28(26)33)9-10-22-17-24(21(18-31)19-32)23-7-5-6-8-27(23)34-22/h5-8,15-17H,9-14H2,1-4H3
InChIKeyYMHOHQMOLHHQPZ-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.57
Rot. Bonds3

About 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile

2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile (PubChem CID 146603319) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile
PubChem CID146603319
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile
SMILESCC1(C)CCN2CCC(C)(C)c3cc(CCC4=CC(=C(C#N)C#N)c5ccccc5O4)cc1c32
InChIInChI=1S/C30H31N3O/c1-29(2)11-13-33-14-12-30(3,4)26-16-20(15-25(29)28(26)33)9-10-22-17-24(21(18-31)19-32)23-7-5-6-8-27(23)34-22/h5-8,15-17H,9-14H2,1-4H3
InChIKeyYMHOHQMOLHHQPZ-UHFFFAOYSA-N
XLogP6.57
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile (CID 146603319) is 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile is CC1(C)CCN2CCC(C)(C)c3cc(CCC4=CC(=C(C#N)C#N)c5ccccc5O4)cc1c32.
What is the InChIKey of 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile?
The InChIKey is YMHOHQMOLHHQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c1-29(2)11-13-33-14-12-30(3,4)26-16-20(15-25(29)28(26)33)9-10-22-17-24(21(18-31)19-32)23-7-5-6-8-27(23)34-22/h5-8,15-17H,9-14H2,1-4H3.
What are the key properties of 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile?
2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile has a molecular weight of 449.60 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 146603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).