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

C20H20N4O5 — CID 3394618

IUPAC6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cc(OC)c(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C20H20N4O5/c1-11-18(2)28-16(12-6-13(25-3)15(27-5)14(7-12)26-4)19(8-21,9-22)20(11,10-23)17(24)29-18/h6-7,11,16,24H,1-5H3/b24-17-
InChIKeyCUSCHWYOZUYICA-ULJHMMPZSA-N
MW396.40 g/mol
LogP2.69
Rot. Bonds4

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

6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3394618) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3394618
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cc(OC)c(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C20H20N4O5/c1-11-18(2)28-16(12-6-13(25-3)15(27-5)14(7-12)26-4)19(8-21,9-22)20(11,10-23)17(24)29-18/h6-7,11,16,24H,1-5H3/b24-17-
InChIKeyCUSCHWYOZUYICA-ULJHMMPZSA-N
XLogP2.69
TPSA141.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.69
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'}

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Related Compounds

6-imino-3-(4-methoxyphenyl)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392277
8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630529
(1S,3S,5S,8S)-3-(2,3-dimethoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100818333
3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3393831
(1R,3R,5R,8R)-3-(3-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98066396
(1R,3S,5R,8S)-6-imino-1,8-dimethyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100885210
(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
(1R,3S,5R,8R)-6-imino-1,8-dimethyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100879157
(1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98138505
3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392385
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
(1R,4S,5S,7S)-3-imino-1,7-dimethyl-5-pyridin-4-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124767013

Frequently Asked Questions

What is the IUPAC name of 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3394618) is 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3cc(OC)c(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is CUSCHWYOZUYICA-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-11-18(2)28-16(12-6-13(25-3)15(27-5)14(7-12)26-4)19(8-21,9-22)20(11,10-23)17(24)29-18/h6-7,11,16,24H,1-5H3/b24-17-.
What are the key properties of 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 396.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3394618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).