9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C23H26N4O2 — CID 3422935

IUPAC9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(CCC)CC2C1(C#N)C(C#N)(C#N)C(C1CC2C=CC1C2)O3
InChIInChI=1S/C23H26N4O2/c1-2-3-14-6-7-23-18(10-14)22(13-26,20(27)29-23)21(11-24,12-25)19(28-23)17-9-15-4-5-16(17)8-15/h4-5,14-19,27H,2-3,6-10H2,1H3/b27-20+
InChIKeyHVIGUPXALGEMRK-NHFJDJAPSA-N
MW390.49 g/mol
LogP4.06
Rot. Bonds3

About 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3422935) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3422935
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(CCC)CC2C1(C#N)C(C#N)(C#N)C(C1CC2C=CC1C2)O3
InChIInChI=1S/C23H26N4O2/c1-2-3-14-6-7-23-18(10-14)22(13-26,20(27)29-23)21(11-24,12-25)19(28-23)17-9-15-4-5-16(17)8-15/h4-5,14-19,27H,2-3,6-10H2,1H3/b27-20+
InChIKeyHVIGUPXALGEMRK-NHFJDJAPSA-N
XLogP4.06
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.06
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile with MolForge

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Related Compounds

9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3421186
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718
12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3421183
3-(2-bicyclo[2.2.1]hept-5-enyl)-1-(4-bromophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627747
4-ethyl-9-(4-ethylphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417119
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757
9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417658
9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3415893
(1R,4R,6R,7S,9R)-12-imino-4-methyl-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124839955
4-ethyl-12-imino-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417647
12-imino-4-phenyl-9-undecyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3426013
9-hexyl-12-imino-4-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3425730

Frequently Asked Questions

What is the IUPAC name of 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3422935) is 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(CCC)CC2C1(C#N)C(C#N)(C#N)C(C1CC2C=CC1C2)O3.
What is the InChIKey of 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is HVIGUPXALGEMRK-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-3-14-6-7-23-18(10-14)22(13-26,20(27)29-23)21(11-24,12-25)19(28-23)17-9-15-4-5-16(17)8-15/h4-5,14-19,27H,2-3,6-10H2,1H3/b27-20+.
What are the key properties of 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 390.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bicyclo[2.2.1]hept-5-enyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3422935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).