tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate

C31H40N4O7 — CID 154998101

About tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate

tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate (PubChem CID 154998101) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate
• PubChem CID: 154998101
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate
• SMILES: CCC(=O)/C=C/COCC(NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H40N4O7/c1-9-21(36)14-12-16-40-19-25(34-28(37)41-30(2,3)4)26-32-24(18-35(26)29(38)42-31(5,6)7)22-17-20-13-10-11-15-23(20)33-27(22)39-8/h10-15,17-18,25H,9,16,19H2,1-8H3,(H,34,37)/b14-12+
• InChIKey: CPCAQRZLZLYKCK-WYMLVPIESA-N
• XLogP: 6.01
• TPSA: 130.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate (CID 154998101) is tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate is CCC(=O)/C=C/COCC(NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate?

The InChIKey is CPCAQRZLZLYKCK-WYMLVPIESA-N. The full InChI is InChI=1S/C31H40N4O7/c1-9-21(36)14-12-16-40-19-25(34-28(37)41-30(2,3)4)26-32-24(18-35(26)29(38)42-31(5,6)7)22-17-20-13-10-11-15-23(20)33-27(22)39-8/h10-15,17-18,25H,9,16,19H2,1-8H3,(H,34,37)/b14-12+.

What are the key properties of tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate?

tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-methoxyquinolin-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-4-oxohex-2-enoxy]ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 154998101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).