[2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate

C28H27ClFN5O2 — CID 123610461

IUPAC[2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESCCCC1CN(c2cc(COC(=O)c3ccc4nc(Cl)c(-c5ccc(F)cc5)nc4c3)ccn2)CCN1
InChIInChI=1S/C28H27ClFN5O2/c1-2-3-22-16-35(13-12-31-22)25-14-18(10-11-32-25)17-37-28(36)20-6-9-23-24(15-20)33-26(27(29)34-23)19-4-7-21(30)8-5-19/h4-11,14-15,22,31H,2-3,12-13,16-17H2,1H3
InChIKeyYYCQQNCYPPJAQI-UHFFFAOYSA-N
MW520.01 g/mol
LogP5.42
Rot. Bonds7

About [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate

[2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate (PubChem CID 123610461) has the molecular formula C28H27ClFN5O2 and a molecular weight of 520.01 g/mol. Its IUPAC name is [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
PubChem CID123610461
Molecular FormulaC28H27ClFN5O2
Molecular Weight520.01 g/mol
Exact Mass519.18
IUPAC Name[2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESCCCC1CN(c2cc(COC(=O)c3ccc4nc(Cl)c(-c5ccc(F)cc5)nc4c3)ccn2)CCN1
InChIInChI=1S/C28H27ClFN5O2/c1-2-3-22-16-35(13-12-31-22)25-14-18(10-11-32-25)17-37-28(36)20-6-9-23-24(15-20)33-26(27(29)34-23)19-4-7-21(30)8-5-19/h4-11,14-15,22,31H,2-3,12-13,16-17H2,1H3
InChIKeyYYCQQNCYPPJAQI-UHFFFAOYSA-N
XLogP5.42
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Quinoxalinylamino)benzoic acid ethyl ester
CID 1482857
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156018983
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156019572
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156020082
Ethyl 4-(pyrrolo[1,2-a]quinoxalin-4-ylamino)benzoate
CID 400207
Butyl 2-(4-fluorophenyl)-3-(piperidin-1-yl)quinoxaline-6-carboxylate
CID 50991398
US10781185, Example 90
CID 50991489
2-(4-Fluorophenyl)-3-(methyl(piperidin-4-yl)amino)quinoxaline-6-carboxylic acid
CID 50991568
2-Phenyl-3-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992110
3-(4-Fluorophenyl)-2-(4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992208
US10781185, Example 28
CID 50992298

Frequently Asked Questions

What is the IUPAC name of [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The IUPAC name of [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate (CID 123610461) is [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate is CCCC1CN(c2cc(COC(=O)c3ccc4nc(Cl)c(-c5ccc(F)cc5)nc4c3)ccn2)CCN1.
What is the InChIKey of [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The InChIKey is YYCQQNCYPPJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-2-3-22-16-35(13-12-31-22)25-14-18(10-11-32-25)17-37-28(36)20-6-9-23-24(15-20)33-26(27(29)34-23)19-4-7-21(30)8-5-19/h4-11,14-15,22,31H,2-3,12-13,16-17H2,1H3.
What are the key properties of [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
[2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate has a molecular weight of 520.01 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 123610461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).