[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

C30H37ClN2O3 — CID 87649780

About [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride

[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (PubChem CID 87649780) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

Molecular Properties

• Compound Name: [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
• PubChem CID: 87649780
• Molecular Formula: C30H37ClN2O3
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.25
• IUPAC Name: [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
• SMILES: Cc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)C3(c5ccccc5)CCCCCC3)C4)oc2c1.[Cl-]
• InChI: InChI=1S/C30H37N2O3.ClH/c1-22-11-12-25-26(19-22)34-28(31-25)21-32-17-13-23(14-18-32)27(20-32)35-29(33)30(15-7-2-3-8-16-30)24-9-5-4-6-10-24;/h4-6,9-12,19,23,27H,2-3,7-8,13-18,20-21H2,1H3;1H/q+1;/p-1/t23?,27-,32?;/m0./s1
• InChIKey: XJGXNQXWDZMKRO-XAEROCQYSA-M
• XLogP: 3.08
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	3.08
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-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?

The IUPAC name of [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (CID 87649780) is [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.

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

The canonical SMILES for [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is Cc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)C3(c5ccccc5)CCCCCC3)C4)oc2c1.[Cl-].

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

The InChIKey is XJGXNQXWDZMKRO-XAEROCQYSA-M. The full InChI is InChI=1S/C30H37N2O3.ClH/c1-22-11-12-25-26(19-22)34-28(31-25)21-32-17-13-23(14-18-32)27(20-32)35-29(33)30(15-7-2-3-8-16-30)24-9-5-4-6-10-24;/h4-6,9-12,19,23,27H,2-3,7-8,13-18,20-21H2,1H3;1H/q+1;/p-1/t23?,27-,32?;/m0./s1.

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

[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride has a molecular weight of 509.09 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is sourced from PubChem (CID 87649780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).