8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C22H17N5O2 — CID 4628999

IUPAC8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3ccncc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C22H17N5O2/c1-2-17-21(14-25)19(26)29-22(17,16-6-4-3-5-7-16)28-18(20(21,12-23)13-24)15-8-10-27-11-9-15/h3-11,17-18,26H,2H2,1H3/b26-19-
InChIKeyIISMTQFLLAZQIG-XHPQRKPJSA-N
MW383.41 g/mol
LogP3.58
Rot. Bonds3

About 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4628999) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4628999
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3ccncc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C22H17N5O2/c1-2-17-21(14-25)19(26)29-22(17,16-6-4-3-5-7-16)28-18(20(21,12-23)13-24)15-8-10-27-11-9-15/h3-11,17-18,26H,2H2,1H3/b26-19-
InChIKeyIISMTQFLLAZQIG-XHPQRKPJSA-N
XLogP3.58
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-(4,4,5-tricyano-8-ethyl-6-imino-1-phenyl-2,7-dioxabicyclo[3.2.1]octan-3-yl)benzoate
CID 4629144
8-ethyl-6-imino-3-(3-methylthiophen-2-yl)-1-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629621
8-ethyl-6-imino-1-phenyl-3-(2,4,6-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629448
8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4632151
8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631979
12-imino-4-phenyl-9-pyridin-4-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 5154003
1-(4-bromophenyl)-6-imino-8-methyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626982
(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
(1S,3S,5R,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 7106917
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
(1R,3S,5S,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124767101
(1R,6S,7R,9R)-12-imino-9-pyridin-4-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124643671

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4628999) is 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccccc3)OC(c3ccncc3)C(C#N)(C#N)C1(C#N)C2CC.
What is the InChIKey of 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is IISMTQFLLAZQIG-XHPQRKPJSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-2-17-21(14-25)19(26)29-22(17,16-6-4-3-5-7-16)28-18(20(21,12-23)13-24)15-8-10-27-11-9-15/h3-11,17-18,26H,2H2,1H3/b26-19-.
What are the key properties of 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 383.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-imino-1-phenyl-3-pyridin-4-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4628999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).