[(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

C29H41N2O2+ — CID 72545529

About [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

[(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (PubChem CID 72545529) has the molecular formula C29H41N2O2+ and a molecular weight of 449.66 g/mol. Its IUPAC name is [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• PubChem CID: 72545529
• Molecular Formula: C29H41N2O2+
• Molecular Weight: 449.66 g/mol
• Exact Mass: 449.32
• IUPAC Name: [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• SMILES: Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1
• InChI: InChI=1S/C29H41N2O2/c1-23-21-24(12-17-30-23)9-8-18-31-19-13-25(14-20-31)27(22-31)33-28(32)29(26-10-4-5-11-26)15-6-2-3-7-16-29/h4-5,10,12,17,21,25,27H,2-3,6-9,11,13-16,18-20,22H2,1H3/q+1/t25?,27-,31?/m0/s1
• InChIKey: QUAIUSNOIOELSW-XCCMJPSHSA-N
• XLogP: 5.70
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.66
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (CID 72545529) is [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.

What is the SMILES notation for [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The canonical SMILES for [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1.

What is the InChIKey of [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The InChIKey is QUAIUSNOIOELSW-XCCMJPSHSA-N. The full InChI is InChI=1S/C29H41N2O2/c1-23-21-24(12-17-30-23)9-8-18-31-19-13-25(14-20-31)27(22-31)33-28(32)29(26-10-4-5-11-26)15-6-2-3-7-16-29/h4-5,10,12,17,21,25,27H,2-3,6-9,11,13-16,18-20,22H2,1H3/q+1/t25?,27-,31?/m0/s1.

What are the key properties of [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

[(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate has a molecular weight of 449.66 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 72545529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).