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

C30H32N2O2 — CID 44593397

IUPAC(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate
SMILESO=C(OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1ccncc1
InChIInChI=1S/C30H32N2O2/c33-29(24-13-15-31-16-14-24)34-27-21-30(32-17-7-8-18-32)19-25(22-9-3-1-4-10-22)28(27)26(20-30)23-11-5-2-6-12-23/h1-6,9-16,25-28H,7-8,17-21H2
InChIKeyNAAJHTHOQMLWTO-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.82
Rot. Bonds5

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

(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate (PubChem CID 44593397) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate
PubChem CID44593397
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate
SMILESO=C(OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1ccncc1
InChIInChI=1S/C30H32N2O2/c33-29(24-13-15-31-16-14-24)34-27-21-30(32-17-7-8-18-32)19-25(22-9-3-1-4-10-22)28(27)26(20-30)23-11-5-2-6-12-23/h1-6,9-16,25-28H,7-8,17-21H2
InChIKeyNAAJHTHOQMLWTO-UHFFFAOYSA-N
XLogP5.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.82
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-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate?
The IUPAC name of (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate (CID 44593397) is (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate.
What is the SMILES notation for (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate?
The canonical SMILES for (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate is O=C(OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1ccncc1.
What is the InChIKey of (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate?
The InChIKey is NAAJHTHOQMLWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c33-29(24-13-15-31-16-14-24)34-27-21-30(32-17-7-8-18-32)19-25(22-9-3-1-4-10-22)28(27)26(20-30)23-11-5-2-6-12-23/h1-6,9-16,25-28H,7-8,17-21H2.
What are the key properties of (6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate?
(6,7-diphenyl-4-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 5.82, 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-pyrrolidin-1-yl-2-bicyclo[2.2.2]octanyl) pyridine-4-carboxylate is sourced from PubChem (CID 44593397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).