methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate

C26H24N4O4 — CID 155304324

IUPACmethyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate
SMILESC=CN(C(=O)C(C(=C)C)C(=O)Nc1cccc(-c2cnccn2)c1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C26H24N4O4/c1-5-30(21-11-7-9-19(15-21)26(33)34-4)25(32)23(17(2)3)24(31)29-20-10-6-8-18(14-20)22-16-27-12-13-28-22/h5-16,23H,1-2H2,3-4H3,(H,29,31)
InChIKeyXLNQKAPQFBASCN-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.24
Rot. Bonds8

About methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate

methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate (PubChem CID 155304324) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate
PubChem CID155304324
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Namemethyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate
SMILESC=CN(C(=O)C(C(=C)C)C(=O)Nc1cccc(-c2cnccn2)c1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C26H24N4O4/c1-5-30(21-11-7-9-19(15-21)26(33)34-4)25(32)23(17(2)3)24(31)29-20-10-6-8-18(14-20)22-16-27-12-13-28-22/h5-16,23H,1-2H2,3-4H3,(H,29,31)
InChIKeyXLNQKAPQFBASCN-UHFFFAOYSA-N
XLogP4.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate (CID 155304324) is methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate is C=CN(C(=O)C(C(=C)C)C(=O)Nc1cccc(-c2cnccn2)c1)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate?
The InChIKey is XLNQKAPQFBASCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-5-30(21-11-7-9-19(15-21)26(33)34-4)25(32)23(17(2)3)24(31)29-20-10-6-8-18(14-20)22-16-27-12-13-28-22/h5-16,23H,1-2H2,3-4H3,(H,29,31).
What are the key properties of methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate?
methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate has a molecular weight of 456.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethenyl-[3-methyl-2-[(3-pyrazin-2-ylphenyl)carbamoyl]but-3-enoyl]amino]benzoate is sourced from PubChem (CID 155304324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).