[(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

C28H39N2O2+ — CID 72545527

About [(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

[(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (PubChem CID 72545527) has the molecular formula C28H39N2O2+ and a molecular weight of 435.63 g/mol. Its IUPAC name is [(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• PubChem CID: 72545527
• Molecular Formula: C28H39N2O2+
• Molecular Weight: 435.63 g/mol
• Exact Mass: 435.30
• IUPAC Name: [(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• SMILES: O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
• InChI: InChI=1S/C28H39N2O2/c31-27(28(25-9-3-4-10-25)15-5-1-2-6-16-28)32-26-22-30(20-13-24(26)14-21-30)19-7-8-23-11-17-29-18-12-23/h3-4,9,11-12,17-18,24,26H,1-2,5-8,10,13-16,19-22H2/q+1/t24?,26-,30?/m0/s1
• InChIKey: ARCIZOABLFAJAS-OUZZWEIQSA-N
• XLogP: 5.39
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.63
LogP ≤ 5	5.39
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-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (CID 72545527) is [(3R)-1-(3-pyridin-4-ylpropyl)-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-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The canonical SMILES for [(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1.

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

The InChIKey is ARCIZOABLFAJAS-OUZZWEIQSA-N. The full InChI is InChI=1S/C28H39N2O2/c31-27(28(25-9-3-4-10-25)15-5-1-2-6-16-28)32-26-22-30(20-13-24(26)14-21-30)19-7-8-23-11-17-29-18-12-23/h3-4,9,11-12,17-18,24,26H,1-2,5-8,10,13-16,19-22H2/q+1/t24?,26-,30?/m0/s1.

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

[(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate has a molecular weight of 435.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 72545527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).