[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

C28H37BrN4O3 — CID 67310398

About [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 67310398) has the molecular formula C28H37BrN4O3 and a molecular weight of 557.53 g/mol. Its IUPAC name is [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
• PubChem CID: 67310398
• Molecular Formula: C28H37BrN4O3
• Molecular Weight: 557.53 g/mol
• Exact Mass: 556.20
• IUPAC Name: [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
• SMILES: O=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)c1cnccn1.[Br-]
• InChI: InChI=1S/C28H36N4O3.BrH/c33-26(24-20-29-14-15-30-24)31-16-19-32-17-10-22(11-18-32)25(21-32)35-27(34)28(12-6-1-2-7-13-28)23-8-4-3-5-9-23;/h3-5,8-9,14-15,20,22,25H,1-2,6-7,10-13,16-19,21H2;1H/t22?,25-,32?;/m0./s1
• InChIKey: SFSUDDXWAZYHII-ZJKFLMFHSA-N
• XLogP: 0.65
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The IUPAC name of [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 67310398) is [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

What is the SMILES notation for [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The canonical SMILES for [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is O=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)c1cnccn1.[Br-].

What is the InChIKey of [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

The InChIKey is SFSUDDXWAZYHII-ZJKFLMFHSA-N. The full InChI is InChI=1S/C28H36N4O3.BrH/c33-26(24-20-29-14-15-30-24)31-16-19-32-17-10-22(11-18-32)25(21-32)35-27(34)28(12-6-1-2-7-13-28)23-8-4-3-5-9-23;/h3-5,8-9,14-15,20,22,25H,1-2,6-7,10-13,16-19,21H2;1H/t22?,25-,32?;/m0./s1.

What are the key properties of [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?

[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 557.53 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 67310398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).