14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile

C22H22N4O3 — CID 3404924

IUPAC14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(c1cccc(OC)c1)O3
InChIInChI=1S/C22H22N4O3/c1-27-16-8-6-7-15(11-16)18-20(12-23,13-24)21(14-25)17-9-4-2-3-5-10-22(17,28-18)29-19(21)26/h6-8,11,17-18,26H,2-5,9-10H2,1H3/b26-19+
InChIKeyYZFCAJFKOIQYEC-LGUFXXKBSA-N
MW390.44 g/mol
LogP3.98
Rot. Bonds2

About 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile

14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile (PubChem CID 3404924) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile.

Molecular Properties

Compound Name14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
PubChem CID3404924
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(c1cccc(OC)c1)O3
InChIInChI=1S/C22H22N4O3/c1-27-16-8-6-7-15(11-16)18-20(12-23,13-24)21(14-25)17-9-4-2-3-5-10-22(17,28-18)29-19(21)26/h6-8,11,17-18,26H,2-5,9-10H2,1H3/b26-19+
InChIKeyYZFCAJFKOIQYEC-LGUFXXKBSA-N
XLogP3.98
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.98
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'}

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Related Compounds

9-imino-12-(3-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 3551680
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3409504
10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403277
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
(1R,6S,7S,9S)-12-imino-9-pyridin-3-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 7081393
12-imino-9-(3-nitrophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 5113437
15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408974
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286
12-imino-9-(2,4,5-trimethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390045

Frequently Asked Questions

What is the IUPAC name of 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The IUPAC name of 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile (CID 3404924) is 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile.
What is the SMILES notation for 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The canonical SMILES for 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile is [H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(c1cccc(OC)c1)O3.
What is the InChIKey of 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The InChIKey is YZFCAJFKOIQYEC-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-27-16-8-6-7-15(11-16)18-20(12-23,13-24)21(14-25)17-9-4-2-3-5-10-22(17,28-18)29-19(21)26/h6-8,11,17-18,26H,2-5,9-10H2,1H3/b26-19+.
What are the key properties of 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile has a molecular weight of 390.44 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile is sourced from PubChem (CID 3404924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).