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

C23H26N4O3 — CID 3392385

IUPAC3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(OCCCCCC)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C23H26N4O3/c1-4-5-6-7-12-28-18-10-8-17(9-11-18)19-22(13-24,14-25)23(15-26)16(2)21(3,29-19)30-20(23)27/h8-11,16,19,27H,4-7,12H2,1-3H3/b27-20-
InChIKeyARMCMMFNCIRBIJ-OOAXWGSJSA-N
MW406.49 g/mol
LogP4.62
Rot. Bonds7

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

3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3392385) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3392385
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(OCCCCCC)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C23H26N4O3/c1-4-5-6-7-12-28-18-10-8-17(9-11-18)19-22(13-24,14-25)23(15-26)16(2)21(3,29-19)30-20(23)27/h8-11,16,19,27H,4-7,12H2,1-3H3/b27-20-
InChIKeyARMCMMFNCIRBIJ-OOAXWGSJSA-N
XLogP4.62
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-3-(4-hexoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628096
1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3513467
12-imino-4-methyl-9-(4-octoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413025
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
4-tert-butyl-9-(4-hexoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423927
(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,3R,5R,8R)-3-(3-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98066396
(1S,3S,5R,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 7106917
(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
(1R,3S,5S,8R)-3-(4-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124836388
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3392385) is 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3ccc(OCCCCCC)cc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is ARMCMMFNCIRBIJ-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-5-6-7-12-28-18-10-8-17(9-11-18)19-22(13-24,14-25)23(15-26)16(2)21(3,29-19)30-20(23)27/h8-11,16,19,27H,4-7,12H2,1-3H3/b27-20-.
What are the key properties of 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxyphenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3392385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).