[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C23H25N3O4 — CID 9308168

About [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 9308168) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
• PubChem CID: 9308168
• Molecular Formula: C23H25N3O4
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.18
• IUPAC Name: [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
• SMILES: Cc1cc(/C=C/C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c(C)n1C1CC1
• InChI: InChI=1S/C23H25N3O4/c1-14-12-17(15(2)26(14)18-9-10-18)8-11-22(28)30-16(3)23(29)25-13-21(27)24-19-6-4-5-7-20(19)25/h4-8,11-12,16,18H,9-10,13H2,1-3H3,(H,24,27)/b11-8+/t16-/m1/s1
• InChIKey: UCBSSDWXHYHKMN-YCABEKBOSA-N
• XLogP: 3.37
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The IUPAC name of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 9308168) is [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The canonical SMILES for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C/C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c(C)n1C1CC1.

What is the InChIKey of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The InChIKey is UCBSSDWXHYHKMN-YCABEKBOSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-12-17(15(2)26(14)18-9-10-18)8-11-22(28)30-16(3)23(29)25-13-21(27)24-19-6-4-5-7-20(19)25/h4-8,11-12,16,18H,9-10,13H2,1-3H3,(H,24,27)/b11-8+/t16-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 9308168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).