[4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate

C28H30N2O2 — CID 44593396

IUPAC[4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate
SMILESCN(C)C12CC(OC(=O)c3ccncc3)C(C(c3ccccc3)C1)C(c1ccccc1)C2
InChIInChI=1S/C28H30N2O2/c1-30(2)28-17-23(20-9-5-3-6-10-20)26(24(18-28)21-11-7-4-8-12-21)25(19-28)32-27(31)22-13-15-29-16-14-22/h3-16,23-26H,17-19H2,1-2H3
InChIKeyXSEUUZDQHJQKOZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.29
Rot. Bonds5

About [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate

[4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate (PubChem CID 44593396) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate
PubChem CID44593396
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name[4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate
SMILESCN(C)C12CC(OC(=O)c3ccncc3)C(C(c3ccccc3)C1)C(c1ccccc1)C2
InChIInChI=1S/C28H30N2O2/c1-30(2)28-17-23(20-9-5-3-6-10-20)26(24(18-28)21-11-7-4-8-12-21)25(19-28)32-27(31)22-13-15-29-16-14-22/h3-16,23-26H,17-19H2,1-2H3
InChIKeyXSEUUZDQHJQKOZ-UHFFFAOYSA-N
XLogP5.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate?
The IUPAC name of [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate (CID 44593396) is [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate?
The canonical SMILES for [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate is CN(C)C12CC(OC(=O)c3ccncc3)C(C(c3ccccc3)C1)C(c1ccccc1)C2.
What is the InChIKey of [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate?
The InChIKey is XSEUUZDQHJQKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-30(2)28-17-23(20-9-5-3-6-10-20)26(24(18-28)21-11-7-4-8-12-21)25(19-28)32-27(31)22-13-15-29-16-14-22/h3-16,23-26H,17-19H2,1-2H3.
What are the key properties of [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate?
[4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-6,7-diphenyl-2-bicyclo[2.2.2]octanyl] pyridine-4-carboxylate is sourced from PubChem (CID 44593396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).