10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

C22H23N5O2 — CID 3402064

IUPAC10-[4-(dimethylamino)phenyl]-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(c1ccc(N(C)C)cc1)O3
InChIInChI=1S/C22H23N5O2/c1-27(2)16-9-7-15(8-10-16)18-20(12-23,13-24)21(14-25)17-6-4-3-5-11-22(17,28-18)29-19(21)26/h7-10,17-18,26H,3-6,11H2,1-2H3/b26-19+
InChIKeyGSPPYHCPCBWFAZ-LGUFXXKBSA-N
MW389.46 g/mol
LogP3.65
Rot. Bonds2

About 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (PubChem CID 3402064) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.

Molecular Properties

Compound Name10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
PubChem CID3402064
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name10-[4-(dimethylamino)phenyl]-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(c1ccc(N(C)C)cc1)O3
InChIInChI=1S/C22H23N5O2/c1-27(2)16-9-7-15(8-10-16)18-20(12-23,13-24)21(14-25)17-6-4-3-5-11-22(17,28-18)29-19(21)26/h7-10,17-18,26H,3-6,11H2,1-2H3/b26-19+
InChIKeyGSPPYHCPCBWFAZ-LGUFXXKBSA-N
XLogP3.65
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.65
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 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The IUPAC name of 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (CID 3402064) is 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.
What is the SMILES notation for 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The canonical SMILES for 10-[4-(dimethylamino)phenyl]-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(c1ccc(N(C)C)cc1)O3.
What is the InChIKey of 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The InChIKey is GSPPYHCPCBWFAZ-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-27(2)16-9-7-15(8-10-16)18-20(12-23,13-24)21(14-25)17-6-4-3-5-11-22(17,28-18)29-19(21)26/h7-10,17-18,26H,3-6,11H2,1-2H3/b26-19+.
What are the key properties of 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile has a molecular weight of 389.46 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(dimethylamino)phenyl]-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is sourced from PubChem (CID 3402064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).