(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C21H20N4O4 — CID 11901239

IUPAC(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-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](c1cccc(OC)c1OC)O3
InChIInChI=1S/C21H20N4O4/c1-26-14-7-5-6-13(16(14)27-2)17-20(12-24)18(25)29-21(28-17)9-4-3-8-15(21)19(20,10-22)11-23/h5-7,15,17,25H,3-4,8-9H2,1-2H3/b25-18-/t15-,17-,20-,21+/m1/s1
InChIKeyVQALKOBEXPPZEM-VDLIEZBXSA-N
MW392.42 g/mol
LogP3.21
Rot. Bonds3

About (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 11901239) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID11901239
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-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](c1cccc(OC)c1OC)O3
InChIInChI=1S/C21H20N4O4/c1-26-14-7-5-6-13(16(14)27-2)17-20(12-24)18(25)29-21(28-17)9-4-3-8-15(21)19(20,10-22)11-23/h5-7,15,17,25H,3-4,8-9H2,1-2H3/b25-18-/t15-,17-,20-,21+/m1/s1
InChIKeyVQALKOBEXPPZEM-VDLIEZBXSA-N
XLogP3.21
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.21
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 (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile with MolForge

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Related Compounds

(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
9-imino-12-(3-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 3551680
(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
9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 4586692
12-imino-9-(2,4,5-trimethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390045
(1R,6R,8S,9S)-9-(4-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99639432
(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
(1R,6R,8S,9R)-9-(furan-2-yl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124579823
(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,6S,8S,12S)-9-imino-12-pyridin-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 100822888
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 (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (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) is (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-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](c1cccc(OC)c1OC)O3.
What is the InChIKey of (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is VQALKOBEXPPZEM-VDLIEZBXSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-26-14-7-5-6-13(16(14)27-2)17-20(12-24)18(25)29-21(28-17)9-4-3-8-15(21)19(20,10-22)11-23/h5-7,15,17,25H,3-4,8-9H2,1-2H3/b25-18-/t15-,17-,20-,21+/m1/s1.
What are the key properties of (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 392.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 11901239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).