[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate

C35H32N4O3 — CID 23831643

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)N4CCN(c5ccccc5)CC4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C35H32N4O3/c1-24-8-12-26(13-9-24)33-34(27-14-10-25(2)11-15-27)37-31-22-28(16-17-30(31)36-33)35(41)42-23-32(40)39-20-18-38(19-21-39)29-6-4-3-5-7-29/h3-17,22H,18-21,23H2,1-2H3
InChIKeyGXCVNMJNNNTYOG-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.09
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (PubChem CID 23831643) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
PubChem CID23831643
Molecular FormulaC35H32N4O3
Molecular Weight556.67 g/mol
Exact Mass556.25
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)N4CCN(c5ccccc5)CC4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C35H32N4O3/c1-24-8-12-26(13-9-24)33-34(27-14-10-25(2)11-15-27)37-31-22-28(16-17-30(31)36-33)35(41)42-23-32(40)39-20-18-38(19-21-39)29-6-4-3-5-7-29/h3-17,22H,18-21,23H2,1-2H3
InChIKeyGXCVNMJNNNTYOG-UHFFFAOYSA-N
XLogP6.09
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (CID 23831643) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)N4CCN(c5ccccc5)CC4)cc3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The InChIKey is GXCVNMJNNNTYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-24-8-12-26(13-9-24)33-34(27-14-10-25(2)11-15-27)37-31-22-28(16-17-30(31)36-33)35(41)42-23-32(40)39-20-18-38(19-21-39)29-6-4-3-5-7-29/h3-17,22H,18-21,23H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23831643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).