3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide

C26H24N4O3 — CID 53318447

IUPAC3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(CNC/C=C/c3ccccc3)ccc2n1[O-]
InChIInChI=1S/C26H24N4O3/c1-19-25(26(31)28-22-12-6-3-7-13-22)30(33)24-17-21(14-15-23(24)29(19)32)18-27-16-8-11-20-9-4-2-5-10-20/h2-15,17,27H,16,18H2,1H3,(H,28,31)/b11-8+
InChIKeyDNVBIRPVKKFVIL-DHZHZOJOSA-N
MW440.50 g/mol
LogP4.27
Rot. Bonds7

About 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide

3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide (PubChem CID 53318447) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide
PubChem CID53318447
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(CNC/C=C/c3ccccc3)ccc2n1[O-]
InChIInChI=1S/C26H24N4O3/c1-19-25(26(31)28-22-12-6-3-7-13-22)30(33)24-17-21(14-15-23(24)29(19)32)18-27-16-8-11-20-9-4-2-5-10-20/h2-15,17,27H,16,18H2,1H3,(H,28,31)/b11-8+
InChIKeyDNVBIRPVKKFVIL-DHZHZOJOSA-N
XLogP4.27
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide?
The IUPAC name of 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide (CID 53318447) is 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide?
The canonical SMILES for 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(CNC/C=C/c3ccccc3)ccc2n1[O-].
What is the InChIKey of 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide?
The InChIKey is DNVBIRPVKKFVIL-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-19-25(26(31)28-22-12-6-3-7-13-22)30(33)24-17-21(14-15-23(24)29(19)32)18-27-16-8-11-20-9-4-2-5-10-20/h2-15,17,27H,16,18H2,1H3,(H,28,31)/b11-8+.
What are the key properties of 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide?
3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxido-1-oxo-N-phenyl-7-[[[(E)-3-phenylprop-2-enyl]amino]methyl]quinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 53318447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).