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

C28H35N2O3+ — CID 72546261

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

[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (PubChem CID 72546261) has the molecular formula C28H35N2O3+ and a molecular weight of 447.60 g/mol. Its IUPAC name is [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• PubChem CID: 72546261
• Molecular Formula: C28H35N2O3+
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.26
• IUPAC Name: [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-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(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
• InChI: InChI=1S/C28H35N2O3/c31-27(28(22-9-3-4-10-22)15-7-1-2-8-16-28)33-25-19-30(17-13-21(25)14-18-30)20-26-29-23-11-5-6-12-24(23)32-26/h3-6,9,11-12,21,25H,1-2,7-8,10,13-20H2/q+1/t21?,25-,30?/m0/s1
• InChIKey: RTDHONVBKUIQIL-NRFUFCHMSA-N
• XLogP: 5.71
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.71
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-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (CID 72546261) is [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-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-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The canonical SMILES for [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-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(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1.

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

The InChIKey is RTDHONVBKUIQIL-NRFUFCHMSA-N. The full InChI is InChI=1S/C28H35N2O3/c31-27(28(22-9-3-4-10-22)15-7-1-2-8-16-28)33-25-19-30(17-13-21(25)14-18-30)20-26-29-23-11-5-6-12-24(23)32-26/h3-6,9,11-12,21,25H,1-2,7-8,10,13-20H2/q+1/t21?,25-,30?/m0/s1.

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

[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 72546261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).