N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide

C32H33N5O4 — CID 10674242

About N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide

N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide (PubChem CID 10674242) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
• PubChem CID: 10674242
• Molecular Formula: C32H33N5O4
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cc1
• InChI: InChI=1S/C32H33N5O4/c1-20-9-15-27(22(3)25(20)19-41-28-8-6-7-26-31(28)36-21(2)17-34-26)37(5)30(39)18-35-29(38)16-12-23-10-13-24(14-11-23)32(40)33-4/h6-17H,18-19H2,1-5H3,(H,33,40)(H,35,38)/b16-12+
• InChIKey: NZURFTJEOPZBMH-FOWTUZBSSA-N
• XLogP: 4.29
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?

The IUPAC name of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide (CID 10674242) is N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide.

What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?

The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cc1.

What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?

The InChIKey is NZURFTJEOPZBMH-FOWTUZBSSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-20-9-15-27(22(3)25(20)19-41-28-8-6-7-26-31(28)36-21(2)17-34-26)37(5)30(39)18-35-29(38)16-12-23-10-13-24(14-11-23)32(40)33-4/h6-17H,18-19H2,1-5H3,(H,33,40)(H,35,38)/b16-12+.

What are the key properties of N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide?

N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide has a molecular weight of 551.65 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide is sourced from PubChem (CID 10674242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).