hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide

C29H44N4O4 — CID 154649154

About hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide

hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide (PubChem CID 154649154) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide.

Molecular Properties

• Compound Name: hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide
• PubChem CID: 154649154
• Molecular Formula: C29H44N4O4
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.34
• IUPAC Name: hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide
• SMILES: CCC(=O)CCCOCCc1ncc(-c2cc3ccccc3nc2OC)[nH]1.CCCCCC.CNC=O
• InChI: InChI=1S/C21H25N3O3.C6H14.C2H5NO/c1-3-16(25)8-6-11-27-12-10-20-22-14-19(23-20)17-13-15-7-4-5-9-18(15)24-21(17)26-2;1-3-5-6-4-2;1-3-2-4/h4-5,7,9,13-14H,3,6,8,10-12H2,1-2H3,(H,22,23);3-6H2,1-2H3;2H,1H3,(H,3,4)
• InChIKey: BXILSNYBLOICBY-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide?

The IUPAC name of hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide (CID 154649154) is hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide.

What is the SMILES notation for hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide?

The canonical SMILES for hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide is CCC(=O)CCCOCCc1ncc(-c2cc3ccccc3nc2OC)[nH]1.CCCCCC.CNC=O.

What is the InChIKey of hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide?

The InChIKey is BXILSNYBLOICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.C6H14.C2H5NO/c1-3-16(25)8-6-11-27-12-10-20-22-14-19(23-20)17-13-15-7-4-5-9-18(15)24-21(17)26-2;1-3-5-6-4-2;1-3-2-4/h4-5,7,9,13-14H,3,6,8,10-12H2,1-2H3,(H,22,23);3-6H2,1-2H3;2H,1H3,(H,3,4).

What are the key properties of hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide?

hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide has a molecular weight of 512.70 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide is sourced from PubChem (CID 154649154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).