12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C26H22N4O3 — CID 3426465

IUPAC12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(c4ccccc4)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OC)cc1)O3
InChIInChI=1S/C26H22N4O3/c1-31-20-9-7-18(8-10-20)22-24(14-27,15-28)25(16-29)21-13-19(17-5-3-2-4-6-17)11-12-26(21,32-22)33-23(25)30/h2-10,19,21-22,30H,11-13H2,1H3/b30-23+
InChIKeyIBLJBEQRBPXRMI-JJKYIXSRSA-N
MW438.49 g/mol
LogP4.60
Rot. Bonds3

About 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3426465) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3426465
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(c4ccccc4)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OC)cc1)O3
InChIInChI=1S/C26H22N4O3/c1-31-20-9-7-18(8-10-20)22-24(14-27,15-28)25(16-29)21-13-19(17-5-3-2-4-6-17)11-12-26(21,32-22)33-23(25)30/h2-10,19,21-22,30H,11-13H2,1H3/b30-23+
InChIKeyIBLJBEQRBPXRMI-JJKYIXSRSA-N
XLogP4.60
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

12-imino-4-phenyl-9-pyridin-4-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 5154003
(1R,4R,6R,7S,9R)-12-imino-4-methyl-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124839955
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413027
4-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424759
4-ethyl-12-imino-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417113
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
12-imino-4-methyl-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414246
9-hexyl-12-imino-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3425730
12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426013
14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404924
12-imino-4-methyl-9-(4-octoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413025

Frequently Asked Questions

What is the IUPAC name of 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3426465) is 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(c4ccccc4)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OC)cc1)O3.
What is the InChIKey of 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is IBLJBEQRBPXRMI-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-31-20-9-7-18(8-10-20)22-24(14-27,15-28)25(16-29)21-13-19(17-5-3-2-4-6-17)11-12-26(21,32-22)33-23(25)30/h2-10,19,21-22,30H,11-13H2,1H3/b30-23+.
What are the key properties of 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 438.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-imino-9-(4-methoxyphenyl)-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3426465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).