(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C23H18N4O3 — CID 124577342

IUPAC(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@H](c3ccc(OC)cc3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C23H18N4O3/c1-21-18(15-6-4-3-5-7-15)22(12-24,13-25)23(14-26,20(27)30-21)19(29-21)16-8-10-17(28-2)11-9-16/h3-11,18-19,27H,1-2H3/b27-20-/t18-,19+,21-,23-/m0/s1
InChIKeyMSQNXJQXDDDHNZ-QGJJUQHGSA-N
MW398.42 g/mol
LogP3.82
Rot. Bonds3

About (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 124577342) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID124577342
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@H](c3ccc(OC)cc3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C23H18N4O3/c1-21-18(15-6-4-3-5-7-15)22(12-24,13-25)23(14-26,20(27)30-21)19(29-21)16-8-10-17(28-2)11-9-16/h3-11,18-19,27H,1-2H3/b27-20-/t18-,19+,21-,23-/m0/s1
InChIKeyMSQNXJQXDDDHNZ-QGJJUQHGSA-N
XLogP3.82
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.82
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'}

Analyze (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 124577342) is (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\O[C@]2(C)O[C@H](c3ccc(OC)cc3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1.
What is the InChIKey of (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is MSQNXJQXDDDHNZ-QGJJUQHGSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-21-18(15-6-4-3-5-7-15)22(12-24,13-25)23(14-26,20(27)30-21)19(29-21)16-8-10-17(28-2)11-9-16/h3-11,18-19,27H,1-2H3/b27-20-/t18-,19+,21-,23-/m0/s1.
What are the key properties of (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 398.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 124577342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).