3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C51H44N8O4 — CID 134171322

IUPAC3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOC(=O)c1ccc2nc(-c3cccc(-c4cccc(N5CCN(c6nc7cc(C(=O)O)ccc7nc6-c6ccccc6)CC5)c4)c3)c(N3CCN(c4ccccc4)CC3)nc2c1
InChIInChI=1S/C51H44N8O4/c1-63-51(62)39-19-21-43-45(33-39)55-49(59-26-22-56(23-27-59)40-15-6-3-7-16-40)47(53-43)37-14-8-12-35(30-37)36-13-9-17-41(31-36)57-24-28-58(29-25-57)48-46(34-10-4-2-5-11-34)52-42-20-18-38(50(60)61)32-44(42)54-48/h2-21,30-33H,22-29H2,1H3,(H,60,61)
InChIKeyLRGFZNVWGKURRT-UHFFFAOYSA-N
MW832.97 g/mol
LogP8.71
Rot. Bonds9

About 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 134171322) has the molecular formula C51H44N8O4 and a molecular weight of 832.97 g/mol. Its IUPAC name is 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID134171322
Molecular FormulaC51H44N8O4
Molecular Weight832.97 g/mol
Exact Mass832.35
IUPAC Name3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOC(=O)c1ccc2nc(-c3cccc(-c4cccc(N5CCN(c6nc7cc(C(=O)O)ccc7nc6-c6ccccc6)CC5)c4)c3)c(N3CCN(c4ccccc4)CC3)nc2c1
InChIInChI=1S/C51H44N8O4/c1-63-51(62)39-19-21-43-45(33-39)55-49(59-26-22-56(23-27-59)40-15-6-3-7-16-40)47(53-43)37-14-8-12-35(30-37)36-13-9-17-41(31-36)57-24-28-58(29-25-57)48-46(34-10-4-2-5-11-34)52-42-20-18-38(50(60)61)32-44(42)54-48/h2-21,30-33H,22-29H2,1H3,(H,60,61)
InChIKeyLRGFZNVWGKURRT-UHFFFAOYSA-N
XLogP8.71
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 134171322) is 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is COC(=O)c1ccc2nc(-c3cccc(-c4cccc(N5CCN(c6nc7cc(C(=O)O)ccc7nc6-c6ccccc6)CC5)c4)c3)c(N3CCN(c4ccccc4)CC3)nc2c1.
What is the InChIKey of 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is LRGFZNVWGKURRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N8O4/c1-63-51(62)39-19-21-43-45(33-39)55-49(59-26-22-56(23-27-59)40-15-6-3-7-16-40)47(53-43)37-14-8-12-35(30-37)36-13-9-17-41(31-36)57-24-28-58(29-25-57)48-46(34-10-4-2-5-11-34)52-42-20-18-38(50(60)61)32-44(42)54-48/h2-21,30-33H,22-29H2,1H3,(H,60,61).
What are the key properties of 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 832.97 g/mol, XLogP of 8.71, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-[6-methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 134171322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).