2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid

C153H144N38O17S — CID 158440052

IUPAC2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2nc[nH]c2c1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2[nH]1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ncc[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2nc[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc4nc[nH]c4c3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ccc4scnc4c3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ccno3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ncc[nH]3)c(N3CCCCC3)nc2c1
InChIInChI=1S/2C21H19N5O2.C21H18N4O2S.2C20H19N5O2.C17H17N5O2.C17H16N4O3.C16H17N5O2/c1-12-3-2-8-26(12)20-19(13-4-6-15-17(9-13)23-11-22-15)24-16-7-5-14(21(27)28)10-18(16)25-20;27-21(28)14-5-7-16-18(11-14)25-20(26-8-2-1-3-9-26)19(24-16)13-4-6-15-17(10-13)23-12-22-15;26-21(27)14-4-6-15-16(11-14)24-20(25-8-2-1-3-9-25)19(23-15)13-5-7-18-17(10-13)22-12-28-18;1-11(2)25(3)19-18(12-4-6-14-16(8-12)22-10-21-14)23-15-7-5-13(20(26)27)9-17(15)24-19;1-11(2)25(3)19-17(18-22-13-6-4-5-7-14(13)23-18)21-15-9-8-12(20(26)27)10-16(15)24-19;23-17(24)11-4-5-12-13(10-11)21-16(22-8-2-1-3-9-22)14(20-12)15-18-6-7-19-15;22-17(23)11-4-5-12-13(10-11)20-16(21-8-2-1-3-9-21)15(19-12)14-6-7-18-24-14;1-9(2)21(3)15-13(14-17-6-7-18-14)19-11-5-4-10(16(22)23)8-12(11)20-15/h4-7,9-12H,2-3,8H2,1H3,(H,22,23)(H,27,28);4-7,10-12H,1-3,8-9H2,(H,22,23)(H,27,28);4-7,10-12H,1-3,8-9H2,(H,26,27);4-11H,1-3H3,(H,21,22)(H,26,27);4-11H,1-3H3,(H,22,23)(H,26,27);4-7,10H,1-3,8-9H2,(H,18,19)(H,23,24);4-7,10H,1-3,8-9H2,(H,22,23);4-9H,1-3H3,(H,17,18)(H,22,23)/t12-;;;;;;;/m0......./s1
InChIKeyHCSBSOGAMPUNEZ-WCCSWWSPSA-N
MW2819.15 g/mol
LogP27.99
Rot. Bonds27

About 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid

2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid (PubChem CID 158440052) has the molecular formula C153H144N38O17S and a molecular weight of 2819.15 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid
PubChem CID158440052
Molecular FormulaC153H144N38O17S
Molecular Weight2819.15 g/mol
Exact Mass2817.13
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2nc[nH]c2c1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2[nH]1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ncc[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2nc[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc4nc[nH]c4c3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ccc4scnc4c3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ccno3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ncc[nH]3)c(N3CCCCC3)nc2c1
InChIInChI=1S/2C21H19N5O2.C21H18N4O2S.2C20H19N5O2.C17H17N5O2.C17H16N4O3.C16H17N5O2/c1-12-3-2-8-26(12)20-19(13-4-6-15-17(9-13)23-11-22-15)24-16-7-5-14(21(27)28)10-18(16)25-20;27-21(28)14-5-7-16-18(11-14)25-20(26-8-2-1-3-9-26)19(24-16)13-4-6-15-17(10-13)23-12-22-15;26-21(27)14-4-6-15-16(11-14)24-20(25-8-2-1-3-9-25)19(23-15)13-5-7-18-17(10-13)22-12-28-18;1-11(2)25(3)19-18(12-4-6-14-16(8-12)22-10-21-14)23-15-7-5-13(20(26)27)9-17(15)24-19;1-11(2)25(3)19-17(18-22-13-6-4-5-7-14(13)23-18)21-15-9-8-12(20(26)27)10-16(15)24-19;23-17(24)11-4-5-12-13(10-11)21-16(22-8-2-1-3-9-22)14(20-12)15-18-6-7-19-15;22-17(23)11-4-5-12-13(10-11)20-16(21-8-2-1-3-9-21)15(19-12)14-6-7-18-24-14;1-9(2)21(3)15-13(14-17-6-7-18-14)19-11-5-4-10(16(22)23)8-12(11)20-15/h4-7,9-12H,2-3,8H2,1H3,(H,22,23)(H,27,28);4-7,10-12H,1-3,8-9H2,(H,22,23)(H,27,28);4-7,10-12H,1-3,8-9H2,(H,26,27);4-11H,1-3H3,(H,21,22)(H,26,27);4-11H,1-3H3,(H,22,23)(H,26,27);4-7,10H,1-3,8-9H2,(H,18,19)(H,23,24);4-7,10H,1-3,8-9H2,(H,22,23);4-9H,1-3H3,(H,17,18)(H,22,23)/t12-;;;;;;;/m0......./s1
InChIKeyHCSBSOGAMPUNEZ-WCCSWWSPSA-N
XLogP27.99
TPSA741.56 Ų
H-Bond Donors14
H-Bond Acceptors42
Rotatable Bonds27
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002819.15
LogP ≤ 527.99
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1042

Analyze 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)acetate;2-(1,2-benzoxazol-3-yl)acetate;2,3-dihydro-1H-indole-2-carboxylate;1H-indole-2-carboxylate;1H-indole-3-carboxylate;1H-indole-4-carboxylate;1H-indole-7-carboxylate;isoquinoline-1-carboxylate;bis(6-methyl-1H-benzimidazole);5-methyl-2H-benzotriazole;1-methylindazole-3-carboxylate;6-methyl-1H-indazole-3-carboxylate;5-methyl-1H-indole;6-methyl-1H-indole;6-methylquinoline;quinoline-2-carboxylate;quinoline-3-carboxylate;quinoline-4-carboxylate;quinoline-5-carboxylate;quinoxaline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 157652726
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-5-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol
CID 157825361
2-(1-benzothiophen-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1-benzothiophen-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[butan-2-yl(methyl)amino]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid;3-[ethyl(propan-2-yl)amino]-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid;2-(1H-indazol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,2-oxazol-5-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,2-oxazol-5-yl)quinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid
CID 158158862
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-di(pyrazin-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-5-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol
CID 158469087
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-5-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methane
CID 158547651
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(2,6-dimethyl-3-pyridinyl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(2-methyl-3-pyridinyl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(5-methyl-1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,2-thiazol-5-yl)methanol;[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1H-benzimidazol-4-yl]-bis(5-fluoro-2-pyridinyl)methanol
CID 160191778
cyclopropyl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-3-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-3-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methyl-2-pyridinyl)-phenylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methyl-2-pyridinyl)-pyridin-2-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyrimidin-2-yl-(1,3-thiazol-2-yl)methanol
CID 161476222
1,5-dimethyl-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]pyrrole-2-carboxamide;3-methyl-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,2-oxazole-5-carboxamide;4-methyl-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1H-pyrrole-2-carboxamide;2-methyl-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 167635050

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid (CID 158440052) is 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2nc[nH]c2c1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2[nH]1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ncc[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2nc[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc4nc[nH]c4c3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ccc4scnc4c3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ccno3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3ncc[nH]3)c(N3CCCCC3)nc2c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid?
The InChIKey is HCSBSOGAMPUNEZ-WCCSWWSPSA-N. The full InChI is InChI=1S/2C21H19N5O2.C21H18N4O2S.2C20H19N5O2.C17H17N5O2.C17H16N4O3.C16H17N5O2/c1-12-3-2-8-26(12)20-19(13-4-6-15-17(9-13)23-11-22-15)24-16-7-5-14(21(27)28)10-18(16)25-20;27-21(28)14-5-7-16-18(11-14)25-20(26-8-2-1-3-9-26)19(24-16)13-4-6-15-17(10-13)23-12-22-15;26-21(27)14-4-6-15-16(11-14)24-20(25-8-2-1-3-9-25)19(23-15)13-5-7-18-17(10-13)22-12-28-18;1-11(2)25(3)19-18(12-4-6-14-16(8-12)22-10-21-14)23-15-7-5-13(20(26)27)9-17(15)24-19;1-11(2)25(3)19-17(18-22-13-6-4-5-7-14(13)23-18)21-15-9-8-12(20(26)27)10-16(15)24-19;23-17(24)11-4-5-12-13(10-11)21-16(22-8-2-1-3-9-22)14(20-12)15-18-6-7-19-15;22-17(23)11-4-5-12-13(10-11)20-16(21-8-2-1-3-9-21)15(19-12)14-6-7-18-24-14;1-9(2)21(3)15-13(14-17-6-7-18-14)19-11-5-4-10(16(22)23)8-12(11)20-15/h4-7,9-12H,2-3,8H2,1H3,(H,22,23)(H,27,28);4-7,10-12H,1-3,8-9H2,(H,22,23)(H,27,28);4-7,10-12H,1-3,8-9H2,(H,26,27);4-11H,1-3H3,(H,21,22)(H,26,27);4-11H,1-3H3,(H,22,23)(H,26,27);4-7,10H,1-3,8-9H2,(H,18,19)(H,23,24);4-7,10H,1-3,8-9H2,(H,22,23);4-9H,1-3H3,(H,17,18)(H,22,23)/t12-;;;;;;;/m0......./s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid?
2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid has a molecular weight of 2819.15 g/mol, XLogP of 27.99, 27 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(3H-benzimidazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,2-oxazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 158440052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).