N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C33H33N5O6 — CID 166721873

About N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 166721873) has the molecular formula C33H33N5O6 and a molecular weight of 595.66 g/mol. Its IUPAC name is N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 166721873
• Molecular Formula: C33H33N5O6
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.24
• IUPAC Name: N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1cc2nc(C)ccc2cc1-c1cnc(C(CCCCCC(=O)c2ncco2)NC(=O)C2COc3ccccc3O2)[nH]1
• InChI: InChI=1S/C33H33N5O6/c1-20-12-13-21-16-22(29(41-2)17-24(21)36-20)25-18-35-31(37-25)23(8-4-3-5-9-26(39)33-34-14-15-42-33)38-32(40)30-19-43-27-10-6-7-11-28(27)44-30/h6-7,10-18,23,30H,3-5,8-9,19H2,1-2H3,(H,35,37)(H,38,40)
• InChIKey: RJGQUTFWZQCQJY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	5.76
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-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 166721873) is N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc2nc(C)ccc2cc1-c1cnc(C(CCCCCC(=O)c2ncco2)NC(=O)C2COc3ccccc3O2)[nH]1.

What is the InChIKey of N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is RJGQUTFWZQCQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6/c1-20-12-13-21-16-22(29(41-2)17-24(21)36-20)25-18-35-31(37-25)23(8-4-3-5-9-26(39)33-34-14-15-42-33)38-32(40)30-19-43-27-10-6-7-11-28(27)44-30/h6-7,10-18,23,30H,3-5,8-9,19H2,1-2H3,(H,35,37)(H,38,40).

What are the key properties of N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 595.66 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 166721873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).