methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid

C41H40N10O6 — CID 69296069

IUPACmethyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1.O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1
InChIInChI=1S/C21H21N5O3.C20H19N5O3/c1-29-20(27)15-6-2-3-7-16(15)24-21(28)26-12-10-25(11-13-26)19-14-22-17-8-4-5-9-18(17)23-19;26-19(27)14-5-1-2-6-15(14)23-20(28)25-11-9-24(10-12-25)18-13-21-16-7-3-4-8-17(16)22-18/h2-9,14H,10-13H2,1H3,(H,24,28);1-8,13H,9-12H2,(H,23,28)(H,26,27)
InChIKeyGXVOJDMUSPGVTI-UHFFFAOYSA-N
MW768.84 g/mol
LogP5.45
Rot. Bonds6

About methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid

methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 69296069) has the molecular formula C41H40N10O6 and a molecular weight of 768.84 g/mol. Its IUPAC name is methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Namemethyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid
PubChem CID69296069
Molecular FormulaC41H40N10O6
Molecular Weight768.84 g/mol
Exact Mass768.31
IUPAC Namemethyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1.O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1
InChIInChI=1S/C21H21N5O3.C20H19N5O3/c1-29-20(27)15-6-2-3-7-16(15)24-21(28)26-12-10-25(11-13-26)19-14-22-17-8-4-5-9-18(17)23-19;26-19(27)14-5-1-2-6-15(14)23-20(28)25-11-9-24(10-12-25)18-13-21-16-7-3-4-8-17(16)22-18/h2-9,14H,10-13H2,1H3,(H,24,28);1-8,13H,9-12H2,(H,23,28)(H,26,27)
InChIKeyGXVOJDMUSPGVTI-UHFFFAOYSA-N
XLogP5.45
TPSA186.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid (CID 69296069) is methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid is COC(=O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1.O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3ccccc3n2)CC1.
What is the InChIKey of methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is GXVOJDMUSPGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3.C20H19N5O3/c1-29-20(27)15-6-2-3-7-16(15)24-21(28)26-12-10-25(11-13-26)19-14-22-17-8-4-5-9-18(17)23-19;26-19(27)14-5-1-2-6-15(14)23-20(28)25-11-9-24(10-12-25)18-13-21-16-7-3-4-8-17(16)22-18/h2-9,14H,10-13H2,1H3,(H,24,28);1-8,13H,9-12H2,(H,23,28)(H,26,27).
What are the key properties of methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid?
methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 768.84 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoate;2-[(4-quinoxalin-2-ylpiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 69296069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).