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

C17H15N5O2 — CID 98159255

IUPAC(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(CC)O[C@@H](c3ccccn3)C(C#N)(C#N)[C@@]1(C#N)[C@H]2C
InChIInChI=1S/C17H15N5O2/c1-3-17-11(2)16(10-20,14(21)24-17)15(8-18,9-19)13(23-17)12-6-4-5-7-22-12/h4-7,11,13,21H,3H2,1-2H3/b21-14-/t11-,13+,16+,17-/m1/s1
InChIKeyIPNKUMLEOVIXCR-JAGZVEDXSA-N
MW321.34 g/mol
LogP2.45
Rot. Bonds2

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

(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 98159255) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID98159255
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(CC)O[C@@H](c3ccccn3)C(C#N)(C#N)[C@@]1(C#N)[C@H]2C
InChIInChI=1S/C17H15N5O2/c1-3-17-11(2)16(10-20,14(21)24-17)15(8-18,9-19)13(23-17)12-6-4-5-7-22-12/h4-7,11,13,21H,3H2,1-2H3/b21-14-/t11-,13+,16+,17-/m1/s1
InChIKeyIPNKUMLEOVIXCR-JAGZVEDXSA-N
XLogP2.45
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.45
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'}

Analyze (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 98159255) is (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\O[C@@]2(CC)O[C@@H](c3ccccn3)C(C#N)(C#N)[C@@]1(C#N)[C@H]2C.
What is the InChIKey of (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is IPNKUMLEOVIXCR-JAGZVEDXSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-3-17-11(2)16(10-20,14(21)24-17)15(8-18,9-19)13(23-17)12-6-4-5-7-22-12/h4-7,11,13,21H,3H2,1-2H3/b21-14-/t11-,13+,16+,17-/m1/s1.
What are the key properties of (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 98159255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).