13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

C21H20N4O2 — CID 3844330

IUPAC13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(C)cc1)O3
InChIInChI=1S/C21H20N4O2/c1-14-6-8-15(9-7-14)17-19(11-22,12-23)20(13-24)16-5-3-2-4-10-21(16,26-17)27-18(20)25/h6-9,16-17,25H,2-5,10H2,1H3/b25-18+
InChIKeyPKDKTLASUVQSFI-XIEYBQDHSA-N
MW360.42 g/mol
LogP3.89
Rot. Bonds1

About 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (PubChem CID 3844330) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.

Molecular Properties

Compound Name13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
PubChem CID3844330
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(C)cc1)O3
InChIInChI=1S/C21H20N4O2/c1-14-6-8-15(9-7-14)17-19(11-22,12-23)20(13-24)16-5-3-2-4-10-21(16,26-17)27-18(20)25/h6-9,16-17,25H,2-5,10H2,1H3/b25-18+
InChIKeyPKDKTLASUVQSFI-XIEYBQDHSA-N
XLogP3.89
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile 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 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The IUPAC name of 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (CID 3844330) is 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.
What is the SMILES notation for 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The canonical SMILES for 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is [H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(C)cc1)O3.
What is the InChIKey of 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The InChIKey is PKDKTLASUVQSFI-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-6-8-15(9-7-14)17-19(11-22,12-23)20(13-24)16-5-3-2-4-10-21(16,26-17)27-18(20)25/h6-9,16-17,25H,2-5,10H2,1H3/b25-18+.
What are the key properties of 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile has a molecular weight of 360.42 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-imino-10-(4-methylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is sourced from PubChem (CID 3844330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).