15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

C27H32N4O3 — CID 3408974

IUPAC15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(OCC)cc1)O3
InChIInChI=1S/C27H32N4O3/c1-2-32-21-14-12-20(13-15-21)23-25(17-28,18-29)26(19-30)22-11-9-7-5-3-4-6-8-10-16-27(22,33-23)34-24(26)31/h12-15,22-23,31H,2-11,16H2,1H3/b31-24+
InChIKeyYGLBYVNZAHMOGR-QFMPWRQOSA-N
MW460.58 g/mol
LogP5.93
Rot. Bonds3

About 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (PubChem CID 3408974) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

Molecular Properties

Compound Name15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
PubChem CID3408974
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(OCC)cc1)O3
InChIInChI=1S/C27H32N4O3/c1-2-32-21-14-12-20(13-15-21)23-25(17-28,18-29)26(19-30)22-11-9-7-5-3-4-6-8-10-16-27(22,33-23)34-24(26)31/h12-15,22-23,31H,2-11,16H2,1H3/b31-24+
InChIKeyYGLBYVNZAHMOGR-QFMPWRQOSA-N
XLogP5.93
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.93
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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Related Compounds

(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
10-(4-ethoxy-3-methoxyphenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403277
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286
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,6R,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98365587
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3389942
(1R,6R,7R,9S)-12-imino-9-(3,4,5-trimethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98398934
4-tert-butyl-9-(4-hexoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423927
(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100819092
11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3407699

Frequently Asked Questions

What is the IUPAC name of 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The IUPAC name of 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (CID 3408974) is 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.
What is the SMILES notation for 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The canonical SMILES for 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccc(OCC)cc1)O3.
What is the InChIKey of 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The InChIKey is YGLBYVNZAHMOGR-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-2-32-21-14-12-20(13-15-21)23-25(17-28,18-29)26(19-30)22-11-9-7-5-3-4-6-8-10-16-27(22,33-23)34-24(26)31/h12-15,22-23,31H,2-11,16H2,1H3/b31-24+.
What are the key properties of 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile has a molecular weight of 460.58 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is sourced from PubChem (CID 3408974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).