(1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C22H22N4O4 — CID 99641787

IUPAC(1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)[C@H](c1ccc(OCC)c(OC)c1)O3
InChIInChI=1S/C22H22N4O4/c1-3-28-15-8-7-14(10-16(15)27-2)18-21(13-25)19(26)30-22(29-18)9-5-4-6-17(22)20(21,11-23)12-24/h7-8,10,17-18,26H,3-6,9H2,1-2H3/b26-19-/t17-,18+,21-,22-/m1/s1
InChIKeyBKQCVAYICJIEKI-XQDYFIAHSA-N
MW406.44 g/mol
LogP3.60
Rot. Bonds4

About (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

(1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 99641787) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID99641787
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)[C@H](c1ccc(OCC)c(OC)c1)O3
InChIInChI=1S/C22H22N4O4/c1-3-28-15-8-7-14(10-16(15)27-2)18-21(13-25)19(26)30-22(29-18)9-5-4-6-17(22)20(21,11-23)12-24/h7-8,10,17-18,26H,3-6,9H2,1-2H3/b26-19-/t17-,18+,21-,22-/m1/s1
InChIKeyBKQCVAYICJIEKI-XQDYFIAHSA-N
XLogP3.60
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile with MolForge

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Related Compounds

9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 4586692
10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403277
9-imino-12-(3-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 3551680
(1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124722802
(1R,6R,7R,9S)-12-imino-9-(3,4,5-trimethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98398934
15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408974
(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 11874387
(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 11901239
12-imino-9-(2,4,5-trimethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390045
(1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 98346990
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404924

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 99641787) is (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is [H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)[C@H](c1ccc(OCC)c(OC)c1)O3.
What is the InChIKey of (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is BKQCVAYICJIEKI-XQDYFIAHSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-28-15-8-7-14(10-16(15)27-2)18-21(13-25)19(26)30-22(29-18)9-5-4-6-17(22)20(21,11-23)12-24/h7-8,10,17-18,26H,3-6,9H2,1-2H3/b26-19-/t17-,18+,21-,22-/m1/s1.
What are the key properties of (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 406.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 99641787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).