tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid

C105H114Cl3N21O10 — CID 158899026

IUPACtert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3nc4ccc(C(=O)NCCn5ccnc5)cc4nc3-c3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.NCCn1ccnc1.O=C(Cl)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1.O=C(NCCn1ccnc1)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1.O=C(O)c1ccc2[nH]c(=O)c(-c3ccccc3)nc2c1
InChIInChI=1S/C35H43N7O3.C20H16ClN5O.C15H8Cl2N2O.C15H10N2O3.C15H28N2O2.C5H9N3/c1-35(2,3)45-34(44)42-19-13-26(14-20-42)25-11-17-41(18-12-25)32-31(27-7-5-4-6-8-27)38-30-23-28(9-10-29(30)39-32)33(43)37-16-22-40-21-15-36-24-40;21-19-18(14-4-2-1-3-5-14)24-17-12-15(6-7-16(17)25-19)20(27)23-9-11-26-10-8-22-13-26;16-14-13(9-4-2-1-3-5-9)18-12-8-10(15(17)20)6-7-11(12)19-14;18-14-13(9-4-2-1-3-5-9)16-12-8-10(15(19)20)6-7-11(12)17-14;1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;6-1-3-8-4-2-7-5-8/h4-10,15,21,23-26H,11-14,16-20,22H2,1-3H3,(H,37,43);1-8,10,12-13H,9,11H2,(H,23,27);1-8H;1-8H,(H,17,18)(H,19,20);12-13,16H,4-11H2,1-3H3;2,4-5H,1,3,6H2
InChIKeyJFESWKRHHBQIKT-UHFFFAOYSA-N
MW1936.56 g/mol
LogP18.46
Rot. Bonds19

About tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid

tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid (PubChem CID 158899026) has the molecular formula C105H114Cl3N21O10 and a molecular weight of 1936.56 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid
PubChem CID158899026
Molecular FormulaC105H114Cl3N21O10
Molecular Weight1936.56 g/mol
Exact Mass1933.81
IUPAC Nametert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3nc4ccc(C(=O)NCCn5ccnc5)cc4nc3-c3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.NCCn1ccnc1.O=C(Cl)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1.O=C(NCCn1ccnc1)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1.O=C(O)c1ccc2[nH]c(=O)c(-c3ccccc3)nc2c1
InChIInChI=1S/C35H43N7O3.C20H16ClN5O.C15H8Cl2N2O.C15H10N2O3.C15H28N2O2.C5H9N3/c1-35(2,3)45-34(44)42-19-13-26(14-20-42)25-11-17-41(18-12-25)32-31(27-7-5-4-6-8-27)38-30-23-28(9-10-29(30)39-32)33(43)37-16-22-40-21-15-36-24-40;21-19-18(14-4-2-1-3-5-14)24-17-12-15(6-7-16(17)25-19)20(27)23-9-11-26-10-8-22-13-26;16-14-13(9-4-2-1-3-5-9)18-12-8-10(15(17)20)6-7-11(12)19-14;18-14-13(9-4-2-1-3-5-9)16-12-8-10(15(19)20)6-7-11(12)17-14;1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;6-1-3-8-4-2-7-5-8/h4-10,15,21,23-26H,11-14,16-20,22H2,1-3H3,(H,37,43);1-8,10,12-13H,9,11H2,(H,23,27);1-8H;1-8H,(H,17,18)(H,19,20);12-13,16H,4-11H2,1-3H3;2,4-5H,1,3,6H2
InChIKeyJFESWKRHHBQIKT-UHFFFAOYSA-N
XLogP18.46
TPSA389.49 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.56
LogP ≤ 518.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 157172896
tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid
CID 157286497
tert-butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperidin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 157737674
2-Chloroquinoxaline-6-carbonyl chloride;3-chloroquinoxaline-6-carbonyl chloride;1-(3-fluorophenyl)-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea;methane;quinoxaline-6-carboxylic acid
CID 157792648
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-chloroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;6-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(6-chloroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;deuterio(fluoro)methane;2,6-dichloroquinazoline;4-(prop-2-enoylamino)benzoic acid;hydrochloride
CID 157913644
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-ethyl-1-(3-methylphenyl)benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]pyrimidine-5-carboxamide;methane;prop-2-enoyl chloride;pyrimidine-5-carboxylic acid;hydrochloride
CID 158919432
(5-chloro-2-fluorophenyl)boronic acid;3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide;3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;1-[3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)quinoxalin-6-yl]ethanone;1-[3-chloro-2-(4-fluorophenyl)quinoxalin-6-yl]ethanone;3-(1H-imidazol-2-yl)propan-1-amine
CID 159200408
tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
CID 159207463
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid
CID 159505118
sodium;2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid;methanol;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylate;(3S)-3-methyl-1-pyridin-2-ylpiperazine;hydroxide
CID 159585968
2-Chloroquinoxaline-6-carbonyl chloride;3-chloroquinoxaline-6-carbonyl chloride;1-(3-fluorophenyl)-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea;quinoxaline-6-carboxylic acid;thionyl dichloride
CID 159674906
3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid
CID 159726232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid (CID 158899026) is tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C2CCN(c3nc4ccc(C(=O)NCCn5ccnc5)cc4nc3-c3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.NCCn1ccnc1.O=C(Cl)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1.O=C(NCCn1ccnc1)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1.O=C(O)c1ccc2[nH]c(=O)c(-c3ccccc3)nc2c1.
What is the InChIKey of tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid?
The InChIKey is JFESWKRHHBQIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O3.C20H16ClN5O.C15H8Cl2N2O.C15H10N2O3.C15H28N2O2.C5H9N3/c1-35(2,3)45-34(44)42-19-13-26(14-20-42)25-11-17-41(18-12-25)32-31(27-7-5-4-6-8-27)38-30-23-28(9-10-29(30)39-32)33(43)37-16-22-40-21-15-36-24-40;21-19-18(14-4-2-1-3-5-14)24-17-12-15(6-7-16(17)25-19)20(27)23-9-11-26-10-8-22-13-26;16-14-13(9-4-2-1-3-5-9)18-12-8-10(15(17)20)6-7-11(12)19-14;18-14-13(9-4-2-1-3-5-9)16-12-8-10(15(19)20)6-7-11(12)17-14;1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;6-1-3-8-4-2-7-5-8/h4-10,15,21,23-26H,11-14,16-20,22H2,1-3H3,(H,37,43);1-8,10,12-13H,9,11H2,(H,23,27);1-8H;1-8H,(H,17,18)(H,19,20);12-13,16H,4-11H2,1-3H3;2,4-5H,1,3,6H2.
What are the key properties of tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid?
tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid has a molecular weight of 1936.56 g/mol, XLogP of 18.46, 19 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[6-(2-imidazol-1-ylethylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;2-chloro-N-(2-imidazol-1-ylethyl)-3-phenylquinoxaline-6-carboxamide;2-chloro-3-phenylquinoxaline-6-carbonyl chloride;2-imidazol-1-ylethanamine;2-oxo-3-phenyl-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 158899026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).