10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

C21H28N4O2 — CID 3400619

IUPAC10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(C(CC)CCCC)O3
InChIInChI=1S/C21H28N4O2/c1-3-5-9-15(4-2)17-19(12-22,13-23)20(14-24)16-10-7-6-8-11-21(16,26-17)27-18(20)25/h15-17,25H,3-11H2,1-2H3/b25-18+
InChIKeyNYKPTQDXUUOSGR-XIEYBQDHSA-N
MW368.48 g/mol
LogP4.43
Rot. Bonds5

About 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (PubChem CID 3400619) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.

Molecular Properties

Compound Name10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
PubChem CID3400619
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(C(CC)CCCC)O3
InChIInChI=1S/C21H28N4O2/c1-3-5-9-15(4-2)17-19(12-22,13-23)20(14-24)16-10-7-6-8-11-21(16,26-17)27-18(20)25/h15-17,25H,3-11H2,1-2H3/b25-18+
InChIKeyNYKPTQDXUUOSGR-XIEYBQDHSA-N
XLogP4.43
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.43
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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Related Compounds

15-heptan-3-yl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408304
9-heptan-3-yl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387469
18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408306
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757
12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387530
14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404331
(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
(1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99643612
10-ethenyl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3400625
13-imino-10-(4-propan-2-ylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402057
15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408974
(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 7107124

Frequently Asked Questions

What is the IUPAC name of 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The IUPAC name of 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (CID 3400619) is 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.
What is the SMILES notation for 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The canonical SMILES for 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is [H]/N=C1/OC23CCCCCC2C1(C#N)C(C#N)(C#N)C(C(CC)CCCC)O3.
What is the InChIKey of 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The InChIKey is NYKPTQDXUUOSGR-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-5-9-15(4-2)17-19(12-22,13-23)20(14-24)16-10-7-6-8-11-21(16,26-17)27-18(20)25/h15-17,25H,3-11H2,1-2H3/b25-18+.
What are the key properties of 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile has a molecular weight of 368.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is sourced from PubChem (CID 3400619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).