[(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

C29H35N2O4S+ — CID 58348348

About [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

[(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 58348348) has the molecular formula C29H35N2O4S+ and a molecular weight of 507.68 g/mol. Its IUPAC name is [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
• PubChem CID: 58348348
• Molecular Formula: C29H35N2O4S+
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.23
• IUPAC Name: [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
• SMILES: O=C(Cc1noc2ccccc12)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3cccs3)CCCCCC1)C2
• InChI: InChI=1S/C29H35N2O4S/c32-22(18-24-23-8-3-4-9-25(23)35-30-24)19-31-15-11-21(12-16-31)26(20-31)34-28(33)29(27-10-7-17-36-27)13-5-1-2-6-14-29/h3-4,7-10,17,21,26H,1-2,5-6,11-16,18-20H2/q+1/t21?,26-,31?/m0/s1
• InChIKey: CXDLCWQTEJSXQO-YVWBODOZSA-N
• XLogP: 5.45
• TPSA: 69.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 58348348) is [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

What is the SMILES notation for [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The canonical SMILES for [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is O=C(Cc1noc2ccccc12)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3cccs3)CCCCCC1)C2.

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

The InChIKey is CXDLCWQTEJSXQO-YVWBODOZSA-N. The full InChI is InChI=1S/C29H35N2O4S/c32-22(18-24-23-8-3-4-9-25(23)35-30-24)19-31-15-11-21(12-16-31)26(20-31)34-28(33)29(27-10-7-17-36-27)13-5-1-2-6-14-29/h3-4,7-10,17,21,26H,1-2,5-6,11-16,18-20H2/q+1/t21?,26-,31?/m0/s1.

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

[(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 507.68 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-(1,2-benzoxazol-3-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 58348348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).