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

C31H32N6O4 — CID 10554743

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

N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide (PubChem CID 10554743) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide
• PubChem CID: 10554743
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1
• InChI: InChI=1S/C31H32N6O4/c1-19-9-13-26(21(3)23(19)18-41-27-8-6-7-24-30(27)36-20(2)15-33-24)37(5)29(39)17-35-28(38)14-11-22-10-12-25(34-16-22)31(40)32-4/h6-16H,17-18H2,1-5H3,(H,32,40)(H,35,38)/b14-11+
• InChIKey: MXANJYXGXRZELX-SDNWHVSQSA-N
• XLogP: 3.68
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide (CID 10554743) is N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1.

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

The InChIKey is MXANJYXGXRZELX-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-19-9-13-26(21(3)23(19)18-41-27-8-6-7-24-30(27)36-20(2)15-33-24)37(5)29(39)17-35-28(38)14-11-22-10-12-25(34-16-22)31(40)32-4/h6-16H,17-18H2,1-5H3,(H,32,40)(H,35,38)/b14-11+.

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

N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide has a molecular weight of 552.64 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 10554743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).