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

C30H39N2O3+ — CID 72545784

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

[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (PubChem CID 72545784) has the molecular formula C30H39N2O3+ and a molecular weight of 475.65 g/mol. Its IUPAC name is [(3R)-1-[3-(1,3-benzoxazol-2-yl)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-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• PubChem CID: 72545784
• Molecular Formula: C30H39N2O3+
• Molecular Weight: 475.65 g/mol
• Exact Mass: 475.30
• IUPAC Name: [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-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(CCCc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
• InChI: InChI=1S/C30H39N2O3/c33-29(30(24-10-3-4-11-24)17-7-1-2-8-18-30)35-27-22-32(20-15-23(27)16-21-32)19-9-14-28-31-25-12-5-6-13-26(25)34-28/h3-6,10,12-13,23,27H,1-2,7-9,11,14-22H2/q+1/t23?,27-,32?/m0/s1
• InChIKey: CWLNEZMBCLXHJX-BRFPSQFKSA-N
• XLogP: 6.14
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.65
LogP ≤ 5	6.14
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-(1,3-benzoxazol-2-yl)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-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (CID 72545784) is [(3R)-1-[3-(1,3-benzoxazol-2-yl)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-(1,3-benzoxazol-2-yl)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-(1,3-benzoxazol-2-yl)propyl]-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(CCCc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1.

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

The InChIKey is CWLNEZMBCLXHJX-BRFPSQFKSA-N. The full InChI is InChI=1S/C30H39N2O3/c33-29(30(24-10-3-4-11-24)17-7-1-2-8-18-30)35-27-22-32(20-15-23(27)16-21-32)19-9-14-28-31-25-12-5-6-13-26(25)34-28/h3-6,10,12-13,23,27H,1-2,7-9,11,14-22H2/q+1/t23?,27-,32?/m0/s1.

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

[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate has a molecular weight of 475.65 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 72545784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).