2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one

C41H42N8O3 — CID 174665442

IUPAC2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCN(c2cnc3ccc(-c4ccc(O)cc4)cc3n2)CC1)N1CCN(c2cnc3ccc(-c4ccc(O)cc4)cc3n2)CC1
InChIInChI=1S/C41H42N8O3/c1-27(46-15-19-48(20-16-46)39-25-42-35-13-7-31(23-37(35)44-39)29-3-9-33(50)10-4-29)41(52)28(2)47-17-21-49(22-18-47)40-26-43-36-14-8-32(24-38(36)45-40)30-5-11-34(51)12-6-30/h3-14,23-28,50-51H,15-22H2,1-2H3
InChIKeyZXKKRWQQULPSKO-UHFFFAOYSA-N
MW694.84 g/mol
LogP5.61
Rot. Bonds8

About 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one

2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one (PubChem CID 174665442) has the molecular formula C41H42N8O3 and a molecular weight of 694.84 g/mol. Its IUPAC name is 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one
PubChem CID174665442
Molecular FormulaC41H42N8O3
Molecular Weight694.84 g/mol
Exact Mass694.34
IUPAC Name2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCN(c2cnc3ccc(-c4ccc(O)cc4)cc3n2)CC1)N1CCN(c2cnc3ccc(-c4ccc(O)cc4)cc3n2)CC1
InChIInChI=1S/C41H42N8O3/c1-27(46-15-19-48(20-16-46)39-25-42-35-13-7-31(23-37(35)44-39)29-3-9-33(50)10-4-29)41(52)28(2)47-17-21-49(22-18-47)40-26-43-36-14-8-32(24-38(36)45-40)30-5-11-34(51)12-6-30/h3-14,23-28,50-51H,15-22H2,1-2H3
InChIKeyZXKKRWQQULPSKO-UHFFFAOYSA-N
XLogP5.61
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one (CID 174665442) is 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one is CC(C(=O)C(C)N1CCN(c2cnc3ccc(-c4ccc(O)cc4)cc3n2)CC1)N1CCN(c2cnc3ccc(-c4ccc(O)cc4)cc3n2)CC1.
What is the InChIKey of 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one?
The InChIKey is ZXKKRWQQULPSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O3/c1-27(46-15-19-48(20-16-46)39-25-42-35-13-7-31(23-37(35)44-39)29-3-9-33(50)10-4-29)41(52)28(2)47-17-21-49(22-18-47)40-26-43-36-14-8-32(24-38(36)45-40)30-5-11-34(51)12-6-30/h3-14,23-28,50-51H,15-22H2,1-2H3.
What are the key properties of 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one?
2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one has a molecular weight of 694.84 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[7-(4-hydroxyphenyl)quinoxalin-2-yl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 174665442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).