10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

C23H24N4O4 — CID 3403277

IUPAC10-(4-ethoxy-3-methoxyphenyl)-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(OCC)c(OC)c1)O3
InChIInChI=1S/C23H24N4O4/c1-3-29-16-9-8-15(11-17(16)28-2)19-21(12-24,13-25)22(14-26)18-7-5-4-6-10-23(18,30-19)31-20(22)27/h8-9,11,18-19,27H,3-7,10H2,1-2H3/b27-20+
InChIKeyHRGKUIVKPCXMCM-NHFJDJAPSA-N
MW420.47 g/mol
LogP3.99
Rot. Bonds4

About 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (PubChem CID 3403277) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.

Molecular Properties

Compound Name10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
PubChem CID3403277
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name10-(4-ethoxy-3-methoxyphenyl)-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(OCC)c(OC)c1)O3
InChIInChI=1S/C23H24N4O4/c1-3-29-16-9-8-15(11-17(16)28-2)19-21(12-24,13-25)22(14-26)18-7-5-4-6-10-23(18,30-19)31-20(22)27/h8-9,11,18-19,27H,3-7,10H2,1-2H3/b27-20+
InChIKeyHRGKUIVKPCXMCM-NHFJDJAPSA-N
XLogP3.99
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99641787
9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 4586692
15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408974
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404924
9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3389942
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
13-imino-10-(4-propan-2-ylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402057
(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98446073
(1R,6S,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124775057
10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629
13-imino-10-(4-nitrophenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402059

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The IUPAC name of 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (CID 3403277) is 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.
What is the SMILES notation for 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The canonical SMILES for 10-(4-ethoxy-3-methoxyphenyl)-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(OCC)c(OC)c1)O3.
What is the InChIKey of 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The InChIKey is HRGKUIVKPCXMCM-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-3-29-16-9-8-15(11-17(16)28-2)19-21(12-24,13-25)22(14-26)18-7-5-4-6-10-23(18,30-19)31-20(22)27/h8-9,11,18-19,27H,3-7,10H2,1-2H3/b27-20+.
What are the key properties of 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile has a molecular weight of 420.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is sourced from PubChem (CID 3403277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).