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

C27H24N4O3 — CID 3413027

IUPAC12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OCc2ccccc2)cc1)O3
InChIInChI=1S/C27H24N4O3/c1-18-11-12-27-22(13-18)26(17-30,24(31)34-27)25(15-28,16-29)23(33-27)20-7-9-21(10-8-20)32-14-19-5-3-2-4-6-19/h2-10,18,22-23,31H,11-14H2,1H3/b31-24+
InChIKeyDBBHJSJLOHQYJA-QFMPWRQOSA-N
MW452.51 g/mol
LogP5.02
Rot. Bonds4

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

12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3413027) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3413027
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OCc2ccccc2)cc1)O3
InChIInChI=1S/C27H24N4O3/c1-18-11-12-27-22(13-18)26(17-30,24(31)34-27)25(15-28,16-29)23(33-27)20-7-9-21(10-8-20)32-14-19-5-3-2-4-6-19/h2-10,18,22-23,31H,11-14H2,1H3/b31-24+
InChIKeyDBBHJSJLOHQYJA-QFMPWRQOSA-N
XLogP5.02
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.02
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

4-ethyl-12-imino-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417113
(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-tert-butyl-12-imino-9-(4-phenylphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3424759
15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408974
12-imino-4-methyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413643
12-imino-4-methyl-9-[3-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413642
4-ethyl-12-imino-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417647
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
4-tert-butyl-9-(3-chlorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3423406
9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3415893
(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

Frequently Asked Questions

What is the IUPAC name of 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3413027) is 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(C)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(OCc2ccccc2)cc1)O3.
What is the InChIKey of 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is DBBHJSJLOHQYJA-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18-11-12-27-22(13-18)26(17-30,24(31)34-27)25(15-28,16-29)23(33-27)20-7-9-21(10-8-20)32-14-19-5-3-2-4-6-19/h2-10,18,22-23,31H,11-14H2,1H3/b31-24+.
What are the key properties of 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 452.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-imino-4-methyl-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3413027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).