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

C29H37N5O4 — CID 154649113

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

N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-(4-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 154649113) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-(4-oxohexoxy)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-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
• PubChem CID: 154649113
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-(4-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
• SMILES: CCC(=O)CCCOCC(NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
• InChI: InChI=1S/C29H37N5O4/c1-3-21(35)8-6-16-38-19-25(33-28(36)29-10-13-34(14-11-29)15-12-29)26-30-18-24(31-26)22-17-20-7-4-5-9-23(20)32-27(22)37-2/h4-5,7,9,17-18,25H,3,6,8,10-16,19H2,1-2H3,(H,30,31)(H,33,36)
• InChIKey: CVKQJXHPXGFLMG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-oxohexoxy)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-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 154649113) is N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-(4-oxohexoxy)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-oxohexoxy)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-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is CCC(=O)CCCOCC(NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.

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

The InChIKey is CVKQJXHPXGFLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-3-21(35)8-6-16-38-19-25(33-28(36)29-10-13-34(14-11-29)15-12-29)26-30-18-24(31-26)22-17-20-7-4-5-9-23(20)32-27(22)37-2/h4-5,7,9,17-18,25H,3,6,8,10-16,19H2,1-2H3,(H,30,31)(H,33,36).

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

N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-(4-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 154649113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).