8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C26H24N4O5 — CID 4629448

IUPAC8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3c(OC)cc(OC)cc3OC)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C26H24N4O5/c1-5-20-25(15-29)23(30)35-26(20,16-9-7-6-8-10-16)34-22(24(25,13-27)14-28)21-18(32-3)11-17(31-2)12-19(21)33-4/h6-12,20,22,30H,5H2,1-4H3/b30-23-
InChIKeyUSFVKNOFFHICEY-WMMMYUQOSA-N
MW472.50 g/mol
LogP4.21
Rot. Bonds6

About 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4629448) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4629448
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3c(OC)cc(OC)cc3OC)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C26H24N4O5/c1-5-20-25(15-29)23(30)35-26(20,16-9-7-6-8-10-16)34-22(24(25,13-27)14-28)21-18(32-3)11-17(31-2)12-19(21)33-4/h6-12,20,22,30H,5H2,1-4H3/b30-23-
InChIKeyUSFVKNOFFHICEY-WMMMYUQOSA-N
XLogP4.21
TPSA141.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-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

8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628999
8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629621
methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate
CID 4629144
3-(2,4-dimethoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471547
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
3-(2,5-dimethoxyphenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631484
6-imino-1-(4-methoxyphenyl)-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471551
3-(3-bromo-4-methoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3463283
3-(3,4-difluorophenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3466535
8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630529
1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498574

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4629448) is 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccccc3)OC(c3c(OC)cc(OC)cc3OC)C(C#N)(C#N)C1(C#N)C2CC.
What is the InChIKey of 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is USFVKNOFFHICEY-WMMMYUQOSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-5-20-25(15-29)23(30)35-26(20,16-9-7-6-8-10-16)34-22(24(25,13-27)14-28)21-18(32-3)11-17(31-2)12-19(21)33-4/h6-12,20,22,30H,5H2,1-4H3/b30-23-.
What are the key properties of 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 472.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4629448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).