[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C30H42N3O2+ — CID 57401170

IUPAC[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)cn1
InChIInChI=1S/C30H42N3O2/c1-24-13-14-25(22-31-24)10-9-19-33-20-15-26(16-21-33)28(23-33)35-29(34)30(2,27-11-5-3-6-12-27)32-17-7-4-8-18-32/h3,5-6,11-14,22,26,28H,4,7-10,15-21,23H2,1-2H3/q+1/t26?,28-,30-,33?/m0/s1
InChIKeyDCTDMLRUYBFRCL-KIKKPEDASA-N
MW476.69 g/mol
LogP4.88
Rot. Bonds8

About [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57401170) has the molecular formula C30H42N3O2+ and a molecular weight of 476.69 g/mol. Its IUPAC name is [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57401170
Molecular FormulaC30H42N3O2+
Molecular Weight476.69 g/mol
Exact Mass476.33
IUPAC Name[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)cn1
InChIInChI=1S/C30H42N3O2/c1-24-13-14-25(22-31-24)10-9-19-33-20-15-26(16-21-33)28(23-33)35-29(34)30(2,27-11-5-3-6-12-27)32-17-7-4-8-18-32/h3,5-6,11-14,22,26,28H,4,7-10,15-21,23H2,1-2H3/q+1/t26?,28-,30-,33?/m0/s1
InChIKeyDCTDMLRUYBFRCL-KIKKPEDASA-N
XLogP4.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 54.88
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-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57401170) is [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)cn1.
What is the InChIKey of [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is DCTDMLRUYBFRCL-KIKKPEDASA-N. The full InChI is InChI=1S/C30H42N3O2/c1-24-13-14-25(22-31-24)10-9-19-33-20-15-26(16-21-33)28(23-33)35-29(34)30(2,27-11-5-3-6-12-27)32-17-7-4-8-18-32/h3,5-6,11-14,22,26,28H,4,7-10,15-21,23H2,1-2H3/q+1/t26?,28-,30-,33?/m0/s1.
What are the key properties of [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 476.69 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(6-methyl-3-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57401170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).