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

C19H19N5O2 — CID 4631979

IUPAC8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CCC)OC(c3ccccn3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C19H19N5O2/c1-3-8-19-14(4-2)18(12-22,16(23)26-19)17(10-20,11-21)15(25-19)13-7-5-6-9-24-13/h5-7,9,14-15,23H,3-4,8H2,1-2H3/b23-16-
InChIKeyZBNPOZKNYTVCIF-KQWNVCNZSA-N
MW349.39 g/mol
LogP3.23
Rot. Bonds4

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

8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4631979) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4631979
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CCC)OC(c3ccccn3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C19H19N5O2/c1-3-8-19-14(4-2)18(12-22,16(23)26-19)17(10-20,11-21)15(25-19)13-7-5-6-9-24-13/h5-7,9,14-15,23H,3-4,8H2,1-2H3/b23-16-
InChIKeyZBNPOZKNYTVCIF-KQWNVCNZSA-N
XLogP3.23
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4631979) is 8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(CCC)OC(c3ccccn3)C(C#N)(C#N)C1(C#N)C2CC.
What is the InChIKey of 8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is ZBNPOZKNYTVCIF-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-3-8-19-14(4-2)18(12-22,16(23)26-19)17(10-20,11-21)15(25-19)13-7-5-6-9-24-13/h5-7,9,14-15,23H,3-4,8H2,1-2H3/b23-16-.
What are the key properties of 8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-ethyl-6-imino-1-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.23, 4 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-propyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4631979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).