1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C26H24ClN5O2 — CID 3517124

IUPAC1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C26H24ClN5O2/c1-4-32(5-2)21-11-9-18(10-12-21)22-24(14-28,15-29)25(16-30)17(3)26(33-22,34-23(25)31)19-7-6-8-20(27)13-19/h6-13,17,22,31H,4-5H2,1-3H3/b31-23-
InChIKeyANCFRYJXYOCDMU-SXBRIOAWSA-N
MW473.96 g/mol
LogP5.30
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3517124) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3517124
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C26H24ClN5O2/c1-4-32(5-2)21-11-9-18(10-12-21)22-24(14-28,15-29)25(16-30)17(3)26(33-22,34-23(25)31)19-7-6-8-20(27)13-19/h6-13,17,22,31H,4-5H2,1-3H3/b31-23-
InChIKeyANCFRYJXYOCDMU-SXBRIOAWSA-N
XLogP5.30
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.30
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 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3517124) is 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is ANCFRYJXYOCDMU-SXBRIOAWSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-4-32(5-2)21-11-9-18(10-12-21)22-24(14-28,15-29)25(16-30)17(3)26(33-22,34-23(25)31)19-7-6-8-20(27)13-19/h6-13,17,22,31H,4-5H2,1-3H3/b31-23-.
What are the key properties of 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 473.96 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3517124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).