[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C31H36N3O4+ — CID 67497252

IUPAC[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(Cc1ccccn1)NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H35N3O4/c35-29(22-27-14-7-8-17-32-27)33-18-9-19-34-20-15-24(16-21-34)28(23-34)38-30(36)31(37,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-8,10-14,17,24,28,37H,9,15-16,18-23H2/p+1/t24?,28-,34?/m0/s1
InChIKeyPXDWNOMIRZUOCE-XOPUIGJFSA-O
MW514.65 g/mol
LogP3.22
Rot. Bonds10

About [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 67497252) has the molecular formula C31H36N3O4+ and a molecular weight of 514.65 g/mol. Its IUPAC name is [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID67497252
Molecular FormulaC31H36N3O4+
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Name[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(Cc1ccccn1)NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H35N3O4/c35-29(22-27-14-7-8-17-32-27)33-18-9-19-34-20-15-24(16-21-34)28(23-34)38-30(36)31(37,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-8,10-14,17,24,28,37H,9,15-16,18-23H2/p+1/t24?,28-,34?/m0/s1
InChIKeyPXDWNOMIRZUOCE-XOPUIGJFSA-O
XLogP3.22
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 67497252) is [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(Cc1ccccn1)NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is PXDWNOMIRZUOCE-XOPUIGJFSA-O. The full InChI is InChI=1S/C31H35N3O4/c35-29(22-27-14-7-8-17-32-27)33-18-9-19-34-20-15-24(16-21-34)28(23-34)38-30(36)31(37,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-8,10-14,17,24,28,37H,9,15-16,18-23H2/p+1/t24?,28-,34?/m0/s1.
What are the key properties of [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 514.65 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 67497252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).