N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

C30H34N6O5 — CID 154649086

About N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 154649086) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
• PubChem CID: 154649086
• Molecular Formula: C30H34N6O5
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.26
• IUPAC Name: N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
• SMILES: COc1nc2ccccc2cc1-c1cnc(C(COCCCC(=O)c2ncco2)NC(=O)C23CCN(CC2)CC3)[nH]1
• InChI: InChI=1S/C30H34N6O5/c1-39-27-21(17-20-5-2-3-6-22(20)34-27)23-18-32-26(33-23)24(19-40-15-4-7-25(37)28-31-11-16-41-28)35-29(38)30-8-12-36(13-9-30)14-10-30/h2-3,5-6,11,16-18,24H,4,7-10,12-15,19H2,1H3,(H,32,33)(H,35,38)
• InChIKey: UXGQATCDTGFDMI-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 135.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?

The IUPAC name of N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 154649086) is N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

What is the SMILES notation for N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?

The canonical SMILES for N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is COc1nc2ccccc2cc1-c1cnc(C(COCCCC(=O)c2ncco2)NC(=O)C23CCN(CC2)CC3)[nH]1.

What is the InChIKey of N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?

The InChIKey is UXGQATCDTGFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-39-27-21(17-20-5-2-3-6-22(20)34-27)23-18-32-26(33-23)24(19-40-15-4-7-25(37)28-31-11-16-41-28)35-29(38)30-8-12-36(13-9-30)14-10-30/h2-3,5-6,11,16-18,24H,4,7-10,12-15,19H2,1H3,(H,32,33)(H,35,38).

What are the key properties of N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?

N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 154649086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).