[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate

C29H32N3O4+ — CID 54764987

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate
SMILESCOc1ccc(C(Nc2ccccc2)C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)cn1
InChIInChI=1S/C29H32N3O4/c1-35-27-13-12-23(18-30-27)28(31-24-10-6-3-7-11-24)29(34)36-26-20-32(16-14-22(26)15-17-32)19-25(33)21-8-4-2-5-9-21/h2-13,18,22,26,28,31H,14-17,19-20H2,1H3/q+1/t22?,26-,28?,32?/m0/s1
InChIKeyQHNBYISIPMZDTA-KSMRAPODSA-N
MW486.59 g/mol
LogP4.28
Rot. Bonds9

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate (PubChem CID 54764987) has the molecular formula C29H32N3O4+ and a molecular weight of 486.59 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate
PubChem CID54764987
Molecular FormulaC29H32N3O4+
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate
SMILESCOc1ccc(C(Nc2ccccc2)C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)cn1
InChIInChI=1S/C29H32N3O4/c1-35-27-13-12-23(18-30-27)28(31-24-10-6-3-7-11-24)29(34)36-26-20-32(16-14-22(26)15-17-32)19-25(33)21-8-4-2-5-9-21/h2-13,18,22,26,28,31H,14-17,19-20H2,1H3/q+1/t22?,26-,28?,32?/m0/s1
InChIKeyQHNBYISIPMZDTA-KSMRAPODSA-N
XLogP4.28
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate (CID 54764987) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate is COc1ccc(C(Nc2ccccc2)C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)cn1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate?
The InChIKey is QHNBYISIPMZDTA-KSMRAPODSA-N. The full InChI is InChI=1S/C29H32N3O4/c1-35-27-13-12-23(18-30-27)28(31-24-10-6-3-7-11-24)29(34)36-26-20-32(16-14-22(26)15-17-32)19-25(33)21-8-4-2-5-9-21/h2-13,18,22,26,28,31H,14-17,19-20H2,1H3/q+1/t22?,26-,28?,32?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate has a molecular weight of 486.59 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate is sourced from PubChem (CID 54764987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).