(1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C19H18N4O4 — CID 98138505

IUPAC(1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@H](c3cc(OC)ccc3OC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C
InChIInChI=1S/C19H18N4O4/c1-11-17(2)26-15(13-7-12(24-3)5-6-14(13)25-4)19(10-22,16(23)27-17)18(11,8-20)9-21/h5-7,11,15,23H,1-4H3/b23-16-/t11-,15+,17+,19+/m0/s1
InChIKeyAWPUFUSRPAOQJY-SIBLXZJCSA-N
MW366.38 g/mol
LogP2.68
Rot. Bonds3

About (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

(1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 98138505) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID98138505
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@H](c3cc(OC)ccc3OC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C
InChIInChI=1S/C19H18N4O4/c1-11-17(2)26-15(13-7-12(24-3)5-6-14(13)25-4)19(10-22,16(23)27-17)18(11,8-20)9-21/h5-7,11,15,23H,1-4H3/b23-16-/t11-,15+,17+,19+/m0/s1
InChIKeyAWPUFUSRPAOQJY-SIBLXZJCSA-N
XLogP2.68
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.68
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,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile with MolForge

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Related Compounds

3-(2,5-dimethoxyphenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631484
3-(5-bromo-2-methoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3393831
6-imino-3-(4-methoxyphenyl)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392277
(1R,3R,4S,7R)-3-(2-chlorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124774699
(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
6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394618
(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-(2,4-dimethoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471547
(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124577342
(1R,4S,5S,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 23306827
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 4594172

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of (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) is (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\O[C@@]2(C)O[C@H](c3cc(OC)ccc3OC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C.
What is the InChIKey of (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is AWPUFUSRPAOQJY-SIBLXZJCSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-11-17(2)26-15(13-7-12(24-3)5-6-14(13)25-4)19(10-22,16(23)27-17)18(11,8-20)9-21/h5-7,11,15,23H,1-4H3/b23-16-/t11-,15+,17+,19+/m0/s1.
What are the key properties of (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
(1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 366.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7R)-3-(2,5-dimethoxyphenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 98138505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).