[(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

C30H39N2O3+ — CID 58348370

About [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

[(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 58348370) has the molecular formula C30H39N2O3+ and a molecular weight of 475.65 g/mol. Its IUPAC name is [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
• PubChem CID: 58348370
• Molecular Formula: C30H39N2O3+
• Molecular Weight: 475.65 g/mol
• Exact Mass: 475.30
• IUPAC Name: [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
• SMILES: Cc1cccc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4ccccc4)CCCCCC2)C3)n1
• InChI: InChI=1S/C30H39N2O3/c1-23-10-9-13-26(31-23)20-27(33)21-32-18-14-24(15-19-32)28(22-32)35-29(34)30(16-7-2-3-8-17-30)25-11-5-4-6-12-25/h4-6,9-13,24,28H,2-3,7-8,14-22H2,1H3/q+1/t24?,28-,32?/m0/s1
• InChIKey: IIAOGYRPKXDQQN-JUEZVXFGSA-N
• XLogP: 4.95
• TPSA: 56.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 58348370) is [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

What is the SMILES notation for [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?

The canonical SMILES for [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is Cc1cccc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4ccccc4)CCCCCC2)C3)n1.

What is the InChIKey of [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?

The InChIKey is IIAOGYRPKXDQQN-JUEZVXFGSA-N. The full InChI is InChI=1S/C30H39N2O3/c1-23-10-9-13-26(31-23)20-27(33)21-32-18-14-24(15-19-32)28(22-32)35-29(34)30(16-7-2-3-8-17-30)25-11-5-4-6-12-25/h4-6,9-13,24,28H,2-3,7-8,14-22H2,1H3/q+1/t24?,28-,32?/m0/s1.

What are the key properties of [(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?

[(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 475.65 g/mol, XLogP of 4.95, 7 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-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 58348370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).