(6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate

C31H34N2O2 — CID 44593395

IUPAC(6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate
SMILESO=C(OC1CC2(N3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1cccnc1
InChIInChI=1S/C31H34N2O2/c34-30(25-15-10-16-32-22-25)35-28-21-31(33-17-8-3-9-18-33)19-26(23-11-4-1-5-12-23)29(28)27(20-31)24-13-6-2-7-14-24/h1-2,4-7,10-16,22,26-29H,3,8-9,17-21H2
InChIKeyJZNSREPZKLXMHV-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.21
Rot. Bonds5

About (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate

(6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate (PubChem CID 44593395) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate
PubChem CID44593395
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name(6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate
SMILESO=C(OC1CC2(N3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1cccnc1
InChIInChI=1S/C31H34N2O2/c34-30(25-15-10-16-32-22-25)35-28-21-31(33-17-8-3-9-18-33)19-26(23-11-4-1-5-12-23)29(28)27(20-31)24-13-6-2-7-14-24/h1-2,4-7,10-16,22,26-29H,3,8-9,17-21H2
InChIKeyJZNSREPZKLXMHV-UHFFFAOYSA-N
XLogP6.21
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate?
The IUPAC name of (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate (CID 44593395) is (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate.
What is the SMILES notation for (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate?
The canonical SMILES for (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate is O=C(OC1CC2(N3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1cccnc1.
What is the InChIKey of (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate?
The InChIKey is JZNSREPZKLXMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c34-30(25-15-10-16-32-22-25)35-28-21-31(33-17-8-3-9-18-33)19-26(23-11-4-1-5-12-23)29(28)27(20-31)24-13-6-2-7-14-24/h1-2,4-7,10-16,22,26-29H,3,8-9,17-21H2.
What are the key properties of (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate?
(6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate has a molecular weight of 466.63 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-3-carboxylate is sourced from PubChem (CID 44593395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).