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

C22H16N4O2 — CID 98131433

IUPAC(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@@H](c3ccccc3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C22H16N4O2/c1-20-17(15-8-4-2-5-9-15)21(12-23,13-24)22(14-25,19(26)28-20)18(27-20)16-10-6-3-7-11-16/h2-11,17-18,26H,1H3/b26-19-/t17-,18-,20-,22-/m0/s1
InChIKeyMYHXPTPDSAEKDZ-WRSZCOSLSA-N
MW368.40 g/mol
LogP3.81
Rot. Bonds2

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

(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 98131433) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID98131433
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@@H](c3ccccc3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C22H16N4O2/c1-20-17(15-8-4-2-5-9-15)21(12-23,13-24)22(14-25,19(26)28-20)18(27-20)16-10-6-3-7-11-16/h2-11,17-18,26H,1H3/b26-19-/t17-,18-,20-,22-/m0/s1
InChIKeyMYHXPTPDSAEKDZ-WRSZCOSLSA-N
XLogP3.81
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 98131433) is (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\O[C@]2(C)O[C@@H](c3ccccc3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1.
What is the InChIKey of (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is MYHXPTPDSAEKDZ-WRSZCOSLSA-N. The full InChI is InChI=1S/C22H16N4O2/c1-20-17(15-8-4-2-5-9-15)21(12-23,13-24)22(14-25,19(26)28-20)18(27-20)16-10-6-3-7-11-16/h2-11,17-18,26H,1H3/b26-19-/t17-,18-,20-,22-/m0/s1.
What are the key properties of (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 368.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 98131433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).