methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate

C26H22N4O5 — CID 655514

IUPACmethyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1
InChIInChI=1S/C26H22N4O5/c1-34-26(33)19-9-5-10-20(15-19)30(25(32)21-17-27-12-13-28-21)23(22-11-6-14-35-22)24(31)29-16-18-7-3-2-4-8-18/h2-15,17,23H,16H2,1H3,(H,29,31)
InChIKeyMQKBUHQOOVTICA-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.56
Rot. Bonds8

About methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate

methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate (PubChem CID 655514) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
PubChem CID655514
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Namemethyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1
InChIInChI=1S/C26H22N4O5/c1-34-26(33)19-9-5-10-20(15-19)30(25(32)21-17-27-12-13-28-21)23(22-11-6-14-35-22)24(31)29-16-18-7-3-2-4-8-18/h2-15,17,23H,16H2,1H3,(H,29,31)
InChIKeyMQKBUHQOOVTICA-UHFFFAOYSA-N
XLogP3.56
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate (CID 655514) is methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate is COC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1.
What is the InChIKey of methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
The InChIKey is MQKBUHQOOVTICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-34-26(33)19-9-5-10-20(15-19)30(25(32)21-17-27-12-13-28-21)23(22-11-6-14-35-22)24(31)29-16-18-7-3-2-4-8-18/h2-15,17,23H,16H2,1H3,(H,29,31).
What are the key properties of methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate?
methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate has a molecular weight of 470.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-(pyrazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 655514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).