2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride

C115H151BrClN23O18 — CID 159425033

IUPAC2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride
SMILESCC(=O)CC(=O)CNC(=O)OC(C)(C)C.CCC(CC(=O)c1cccc2nc(C)c(NC(C)(C)C)nc12)C(=O)CNC(=O)OC(C)(C)C.CCOC(=O)c1cc(-c2cccc3nc(C)c(NC(C)(C)C)nc23)[nH]c1CNC(=O)OC(C)(C)C.Cc1nc2cccc(-c3cc(C(=O)O)c(CN)[nH]3)c2nc1NC(C)(C)C.Cc1nc2cccc(-c3cc4c([nH]3)CNC4=O)c2nc1NC(C)(C)C.Cc1nc2cccc(C(=O)CBr)c2nc1NC(C)(C)C.Cl.O=C=O
InChIInChI=1S/C26H35N5O4.C25H36N4O4.C19H23N5O2.C19H21N5O.C15H18BrN3O.C10H17NO4.CO2.ClH/c1-9-34-23(32)17-13-19(29-20(17)14-27-24(33)35-26(6,7)8)16-11-10-12-18-21(16)30-22(15(2)28-18)31-25(3,4)5;1-9-16(20(31)14-26-23(32)33-25(6,7)8)13-19(30)17-11-10-12-18-21(17)28-22(15(2)27-18)29-24(3,4)5;1-10-17(24-19(2,3)4)23-16-11(6-5-7-13(16)21-10)14-8-12(18(25)26)15(9-20)22-14;1-10-17(24-19(2,3)4)23-16-11(6-5-7-13(16)21-10)14-8-12-15(22-14)9-20-18(12)25;1-9-14(19-15(2,3)4)18-13-10(12(20)8-16)6-5-7-11(13)17-9;1-7(12)5-8(13)6-11-9(14)15-10(2,3)4;2-1-3;/h10-13,29H,9,14H2,1-8H3,(H,27,33)(H,30,31);10-12,16H,9,13-14H2,1-8H3,(H,26,32)(H,28,29);5-8,22H,9,20H2,1-4H3,(H,23,24)(H,25,26);5-8,22H,9H2,1-4H3,(H,20,25)(H,23,24);5-7H,8H2,1-4H3,(H,18,19);5-6H2,1-4H3,(H,11,14);;1H
InChIKeyVSWHPJQROCZANP-UHFFFAOYSA-N
MW2258.97 g/mol
LogP21.50
Rot. Bonds27

About 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride

2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride (PubChem CID 159425033) has the molecular formula C115H151BrClN23O18 and a molecular weight of 2258.97 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride
PubChem CID159425033
Molecular FormulaC115H151BrClN23O18
Molecular Weight2258.97 g/mol
Exact Mass2256.05
IUPAC Name2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride
SMILESCC(=O)CC(=O)CNC(=O)OC(C)(C)C.CCC(CC(=O)c1cccc2nc(C)c(NC(C)(C)C)nc12)C(=O)CNC(=O)OC(C)(C)C.CCOC(=O)c1cc(-c2cccc3nc(C)c(NC(C)(C)C)nc23)[nH]c1CNC(=O)OC(C)(C)C.Cc1nc2cccc(-c3cc(C(=O)O)c(CN)[nH]3)c2nc1NC(C)(C)C.Cc1nc2cccc(-c3cc4c([nH]3)CNC4=O)c2nc1NC(C)(C)C.Cc1nc2cccc(C(=O)CBr)c2nc1NC(C)(C)C.Cl.O=C=O
InChIInChI=1S/C26H35N5O4.C25H36N4O4.C19H23N5O2.C19H21N5O.C15H18BrN3O.C10H17NO4.CO2.ClH/c1-9-34-23(32)17-13-19(29-20(17)14-27-24(33)35-26(6,7)8)16-11-10-12-18-21(16)30-22(15(2)28-18)31-25(3,4)5;1-9-16(20(31)14-26-23(32)33-25(6,7)8)13-19(30)17-11-10-12-18-21(17)28-22(15(2)27-18)29-24(3,4)5;1-10-17(24-19(2,3)4)23-16-11(6-5-7-13(16)21-10)14-8-12(18(25)26)15(9-20)22-14;1-10-17(24-19(2,3)4)23-16-11(6-5-7-13(16)21-10)14-8-12-15(22-14)9-20-18(12)25;1-9-14(19-15(2,3)4)18-13-10(12(20)8-16)6-5-7-11(13)17-9;1-7(12)5-8(13)6-11-9(14)15-10(2,3)4;2-1-3;/h10-13,29H,9,14H2,1-8H3,(H,27,33)(H,30,31);10-12,16H,9,13-14H2,1-8H3,(H,26,32)(H,28,29);5-8,22H,9,20H2,1-4H3,(H,23,24)(H,25,26);5-8,22H,9H2,1-4H3,(H,20,25)(H,23,24);5-7H,8H2,1-4H3,(H,18,19);5-6H2,1-4H3,(H,11,14);;1H
InChIKeyVSWHPJQROCZANP-UHFFFAOYSA-N
XLogP21.50
TPSA589.62 Ų
H-Bond Donors14
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002258.97
LogP ≤ 521.50
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride?
The IUPAC name of 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride (CID 159425033) is 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride is CC(=O)CC(=O)CNC(=O)OC(C)(C)C.CCC(CC(=O)c1cccc2nc(C)c(NC(C)(C)C)nc12)C(=O)CNC(=O)OC(C)(C)C.CCOC(=O)c1cc(-c2cccc3nc(C)c(NC(C)(C)C)nc23)[nH]c1CNC(=O)OC(C)(C)C.Cc1nc2cccc(-c3cc(C(=O)O)c(CN)[nH]3)c2nc1NC(C)(C)C.Cc1nc2cccc(-c3cc4c([nH]3)CNC4=O)c2nc1NC(C)(C)C.Cc1nc2cccc(C(=O)CBr)c2nc1NC(C)(C)C.Cl.O=C=O.
What is the InChIKey of 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride?
The InChIKey is VSWHPJQROCZANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4.C25H36N4O4.C19H23N5O2.C19H21N5O.C15H18BrN3O.C10H17NO4.CO2.ClH/c1-9-34-23(32)17-13-19(29-20(17)14-27-24(33)35-26(6,7)8)16-11-10-12-18-21(16)30-22(15(2)28-18)31-25(3,4)5;1-9-16(20(31)14-26-23(32)33-25(6,7)8)13-19(30)17-11-10-12-18-21(17)28-22(15(2)27-18)29-24(3,4)5;1-10-17(24-19(2,3)4)23-16-11(6-5-7-13(16)21-10)14-8-12(18(25)26)15(9-20)22-14;1-10-17(24-19(2,3)4)23-16-11(6-5-7-13(16)21-10)14-8-12-15(22-14)9-20-18(12)25;1-9-14(19-15(2,3)4)18-13-10(12(20)8-16)6-5-7-11(13)17-9;1-7(12)5-8(13)6-11-9(14)15-10(2,3)4;2-1-3;/h10-13,29H,9,14H2,1-8H3,(H,27,33)(H,30,31);10-12,16H,9,13-14H2,1-8H3,(H,26,32)(H,28,29);5-8,22H,9,20H2,1-4H3,(H,23,24)(H,25,26);5-8,22H,9H2,1-4H3,(H,20,25)(H,23,24);5-7H,8H2,1-4H3,(H,18,19);5-6H2,1-4H3,(H,11,14);;1H.
What are the key properties of 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride?
2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride has a molecular weight of 2258.97 g/mol, XLogP of 21.50, 27 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride is sourced from PubChem (CID 159425033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).