[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C29H40N3O2+ — CID 57399406

IUPAC[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESC[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H40N3O2/c1-29(26-12-4-2-5-13-26,31-17-6-3-7-18-31)28(33)34-27-23-32(20-14-25(27)15-21-32)19-9-11-24-10-8-16-30-22-24/h2,4-5,8,10,12-13,16,22,25,27H,3,6-7,9,11,14-15,17-21,23H2,1H3/q+1/t25?,27-,29-,32?/m0/s1
InChIKeyFKZXUTFIOSGCHU-NGWQEONKSA-N
MW462.66 g/mol
LogP4.57
Rot. Bonds8

About [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57399406) has the molecular formula C29H40N3O2+ and a molecular weight of 462.66 g/mol. Its IUPAC name is [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57399406
Molecular FormulaC29H40N3O2+
Molecular Weight462.66 g/mol
Exact Mass462.31
IUPAC Name[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESC[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H40N3O2/c1-29(26-12-4-2-5-13-26,31-17-6-3-7-18-31)28(33)34-27-23-32(20-14-25(27)15-21-32)19-9-11-24-10-8-16-30-22-24/h2,4-5,8,10,12-13,16,22,25,27H,3,6-7,9,11,14-15,17-21,23H2,1H3/q+1/t25?,27-,29-,32?/m0/s1
InChIKeyFKZXUTFIOSGCHU-NGWQEONKSA-N
XLogP4.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57399406) is [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is FKZXUTFIOSGCHU-NGWQEONKSA-N. The full InChI is InChI=1S/C29H40N3O2/c1-29(26-12-4-2-5-13-26,31-17-6-3-7-18-31)28(33)34-27-23-32(20-14-25(27)15-21-32)19-9-11-24-10-8-16-30-22-24/h2,4-5,8,10,12-13,16,22,25,27H,3,6-7,9,11,14-15,17-21,23H2,1H3/q+1/t25?,27-,29-,32?/m0/s1.
What are the key properties of [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 462.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57399406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).