[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

C27H36N3O3+ — CID 72546736

About [(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (PubChem CID 72546736) has the molecular formula C27H36N3O3+ and a molecular weight of 450.60 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• PubChem CID: 72546736
• Molecular Formula: C27H36N3O3+
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.28
• IUPAC Name: [(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnc1
• InChI: InChI=1S/C27H35N3O3/c31-25(29-23-10-7-15-28-18-23)20-30-16-11-21(12-17-30)24(19-30)33-26(32)27(22-8-3-4-9-22)13-5-1-2-6-14-27/h3-4,7-8,10,15,18,21,24H,1-2,5-6,9,11-14,16-17,19-20H2/p+1/t21?,24-,30?/m0/s1
• InChIKey: GYLJMOYBAJNBSS-SLRLHWDHSA-O
• XLogP: 4.40
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (CID 72546736) is [(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-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-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The canonical SMILES for [(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnc1.

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

The InChIKey is GYLJMOYBAJNBSS-SLRLHWDHSA-O. The full InChI is InChI=1S/C27H35N3O3/c31-25(29-23-10-7-15-28-18-23)20-30-16-11-21(12-17-30)24(19-30)33-26(32)27(22-8-3-4-9-22)13-5-1-2-6-14-27/h3-4,7-8,10,15,18,21,24H,1-2,5-6,9,11-14,16-17,19-20H2/p+1/t21?,24-,30?/m0/s1.

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

[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 72546736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).