[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride

C29H36ClN2O3+ — CID 44554374

About [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride

[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride (PubChem CID 44554374) has the molecular formula C29H36ClN2O3+ and a molecular weight of 496.07 g/mol. Its IUPAC name is [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride
• PubChem CID: 44554374
• Molecular Formula: C29H36ClN2O3+
• Molecular Weight: 496.07 g/mol
• Exact Mass: 495.24
• IUPAC Name: [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride
• SMILES: Cl.O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(c2ccccc2)CCCCCC1
• InChI: InChI=1S/C29H35N2O3.ClH/c32-28(29(16-8-1-2-9-17-29)23-10-4-3-5-11-23)34-26-20-31(18-14-22(26)15-19-31)21-27-30-24-12-6-7-13-25(24)33-27;/h3-7,10-13,22,26H,1-2,8-9,14-21H2;1H/q+1;/t22?,26-,31?;/m0./s1
• InChIKey: MZRHEHZBODHSJJ-VAXCQOKESA-N
• XLogP: 6.19
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.07
LogP ≤ 5	6.19
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-phenylcycloheptane-1-carboxylate;hydrochloride?

The IUPAC name of [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride (CID 44554374) is [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride.

What is the SMILES notation for [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride?

The canonical SMILES for [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride is Cl.O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(c2ccccc2)CCCCCC1.

What is the InChIKey of [(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride?

The InChIKey is MZRHEHZBODHSJJ-VAXCQOKESA-N. The full InChI is InChI=1S/C29H35N2O3.ClH/c32-28(29(16-8-1-2-9-17-29)23-10-4-3-5-11-23)34-26-20-31(18-14-22(26)15-19-31)21-27-30-24-12-6-7-13-25(24)33-27;/h3-7,10-13,22,26H,1-2,8-9,14-21H2;1H/q+1;/t22?,26-,31?;/m0./s1.

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

[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride has a molecular weight of 496.07 g/mol, XLogP of 6.19, 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-phenylcycloheptane-1-carboxylate;hydrochloride is sourced from PubChem (CID 44554374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).