9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C23H25N5O2 — CID 3389041

IUPAC9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(N(CC)CC)cc1)O3
InChIInChI=1S/C23H25N5O2/c1-3-28(4-2)17-10-8-16(9-11-17)19-21(13-24,14-25)22(15-26)18-7-5-6-12-23(18,29-19)30-20(22)27/h8-11,18-19,27H,3-7,12H2,1-2H3/b27-20+
InChIKeySRWGXHWQWNFRMI-NHFJDJAPSA-N
MW403.49 g/mol
LogP4.04
Rot. Bonds4

About 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3389041) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3389041
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(N(CC)CC)cc1)O3
InChIInChI=1S/C23H25N5O2/c1-3-28(4-2)17-10-8-16(9-11-17)19-21(13-24,14-25)22(15-26)18-7-5-6-12-23(18,29-19)30-20(22)27/h8-11,18-19,27H,3-7,12H2,1-2H3/b27-20+
InChIKeySRWGXHWQWNFRMI-NHFJDJAPSA-N
XLogP4.04
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.04
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 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3389041) is 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(N(CC)CC)cc1)O3.
What is the InChIKey of 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is SRWGXHWQWNFRMI-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-3-28(4-2)17-10-8-16(9-11-17)19-21(13-24,14-25)22(15-26)18-7-5-6-12-23(18,29-19)30-20(22)27/h8-11,18-19,27H,3-7,12H2,1-2H3/b27-20+.
What are the key properties of 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 403.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(diethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3389041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).