(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

C19H17N5O2 — CID 100819092

IUPAC(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/O[C@]23CCCCC[C@@H]2[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccccn1)O3
InChIInChI=1S/C19H17N5O2/c20-10-17(11-21)15(13-6-3-5-9-24-13)25-19-8-4-1-2-7-14(19)18(17,12-22)16(23)26-19/h3,5-6,9,14-15,23H,1-2,4,7-8H2/b23-16+/t14-,15+,18+,19-/m1/s1
InChIKeyWZTBGWGNYMAMTR-JLWGXYJLSA-N
MW347.38 g/mol
LogP2.98
Rot. Bonds1

About (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (PubChem CID 100819092) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.

Molecular Properties

Compound Name(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
PubChem CID100819092
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/O[C@]23CCCCC[C@@H]2[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccccn1)O3
InChIInChI=1S/C19H17N5O2/c20-10-17(11-21)15(13-6-3-5-9-24-13)25-19-8-4-1-2-7-14(19)18(17,12-22)16(23)26-19/h3,5-6,9,14-15,23H,1-2,4,7-8H2/b23-16+/t14-,15+,18+,19-/m1/s1
InChIKeyWZTBGWGNYMAMTR-JLWGXYJLSA-N
XLogP2.98
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.98
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,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile with MolForge

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Related Compounds

(1R,6S,8S,12S)-9-imino-12-pyridin-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 100822888
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
(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
11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3407699
15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3411185
(1R,6S,7S,9S)-12-imino-9-pyridin-3-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 7081393
13-imino-10-thiophen-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403808
12-imino-9-(2,3,4,5,6-pentafluorophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390768
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286
(1R,6R,7R,9S)-12-imino-9-thiophen-2-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124774843
(1R,6S,7R,9R)-12-imino-9-thiophen-2-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124648239

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The IUPAC name of (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (CID 100819092) is (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.
What is the SMILES notation for (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The canonical SMILES for (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is [H]/N=C1/O[C@]23CCCCC[C@@H]2[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccccn1)O3.
What is the InChIKey of (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The InChIKey is WZTBGWGNYMAMTR-JLWGXYJLSA-N. The full InChI is InChI=1S/C19H17N5O2/c20-10-17(11-21)15(13-6-3-5-9-24-13)25-19-8-4-1-2-7-14(19)18(17,12-22)16(23)26-19/h3,5-6,9,14-15,23H,1-2,4,7-8H2/b23-16+/t14-,15+,18+,19-/m1/s1.
What are the key properties of (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile has a molecular weight of 347.38 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is sourced from PubChem (CID 100819092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).