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

C152H140F2N34O18S4 — CID 160890723

IUPAC2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nccs1.C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ncc[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nccs1.O=C(O)c1ccc2nc(-c3nc4ccccc4[nH]3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3nc4ccccc4s3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3nccs3)c(N3CCCCC3)nc2c1
InChIInChI=1S/C22H19F2N3O4.2C21H19N5O2.C21H18N4O2S.C17H17N5O2.2C17H16N4O2S.C16H16N4O2S/c1-12-4-2-3-9-27(12)20-19(13-6-8-17-18(11-13)31-22(23,24)30-17)25-15-7-5-14(21(28)29)10-16(15)26-20;1-12-5-4-10-26(12)20-18(19-23-14-6-2-3-7-15(14)24-19)22-16-9-8-13(21(27)28)11-17(16)25-20;27-21(28)13-8-9-16-17(12-13)25-20(26-10-4-1-5-11-26)18(22-16)19-23-14-6-2-3-7-15(14)24-19;26-21(27)13-8-9-14-16(12-13)23-19(25-10-4-1-5-11-25)18(22-14)20-24-15-6-2-3-7-17(15)28-20;1-10-3-2-8-22(10)16-14(15-18-6-7-19-15)20-12-5-4-11(17(23)24)9-13(12)21-16;1-10-3-2-7-21(10)15-14(16-18-6-8-24-16)19-12-5-4-11(17(22)23)9-13(12)20-15;22-17(23)11-4-5-12-13(10-11)20-15(21-7-2-1-3-8-21)14(19-12)16-18-6-9-24-16;1-9(2)20(3)14-13(15-17-6-7-23-15)18-11-5-4-10(16(21)22)8-12(11)19-14/h5-8,10-12H,2-4,9H2,1H3,(H,28,29);2-3,6-9,11-12H,4-5,10H2,1H3,(H,23,24)(H,27,28);2-3,6-9,12H,1,4-5,10-11H2,(H,23,24)(H,27,28);2-3,6-9,12H,1,4-5,10-11H2,(H,26,27);4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H,23,24);4-6,8-10H,2-3,7H2,1H3,(H,22,23);4-6,9-10H,1-3,7-8H2,(H,22,23);4-9H,1-3H3,(H,21,22)/t2*12-;;;2*10-;;/m00..00../s1
InChIKeySOFRTKACOYIWSJ-GBQFIQPQSA-N
MW2897.28 g/mol
LogP29.90
Rot. Bonds25

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

2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid (PubChem CID 160890723) has the molecular formula C152H140F2N34O18S4 and a molecular weight of 2897.28 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid
PubChem CID160890723
Molecular FormulaC152H140F2N34O18S4
Molecular Weight2897.28 g/mol
Exact Mass2894.99
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nccs1.C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ncc[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nccs1.O=C(O)c1ccc2nc(-c3nc4ccccc4[nH]3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3nc4ccccc4s3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3nccs3)c(N3CCCCC3)nc2c1
InChIInChI=1S/C22H19F2N3O4.2C21H19N5O2.C21H18N4O2S.C17H17N5O2.2C17H16N4O2S.C16H16N4O2S/c1-12-4-2-3-9-27(12)20-19(13-6-8-17-18(11-13)31-22(23,24)30-17)25-15-7-5-14(21(28)29)10-16(15)26-20;1-12-5-4-10-26(12)20-18(19-23-14-6-2-3-7-15(14)24-19)22-16-9-8-13(21(27)28)11-17(16)25-20;27-21(28)13-8-9-16-17(12-13)25-20(26-10-4-1-5-11-26)18(22-16)19-23-14-6-2-3-7-15(14)24-19;26-21(27)13-8-9-14-16(12-13)23-19(25-10-4-1-5-11-25)18(22-14)20-24-15-6-2-3-7-17(15)28-20;1-10-3-2-8-22(10)16-14(15-18-6-7-19-15)20-12-5-4-11(17(23)24)9-13(12)21-16;1-10-3-2-7-21(10)15-14(16-18-6-8-24-16)19-12-5-4-11(17(22)23)9-13(12)20-15;22-17(23)11-4-5-12-13(10-11)20-15(21-7-2-1-3-8-21)14(19-12)16-18-6-9-24-16;1-9(2)20(3)14-13(15-17-6-7-23-15)18-11-5-4-10(16(21)22)8-12(11)19-14/h5-8,10-12H,2-4,9H2,1H3,(H,28,29);2-3,6-9,11-12H,4-5,10H2,1H3,(H,23,24)(H,27,28);2-3,6-9,12H,1,4-5,10-11H2,(H,23,24)(H,27,28);2-3,6-9,12H,1,4-5,10-11H2,(H,26,27);4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H,23,24);4-6,8-10H,2-3,7H2,1H3,(H,22,23);4-6,9-10H,1-3,7-8H2,(H,22,23);4-9H,1-3H3,(H,21,22)/t2*12-;;;2*10-;;/m00..00../s1
InChIKeySOFRTKACOYIWSJ-GBQFIQPQSA-N
XLogP29.90
TPSA686.62 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds25
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002897.28
LogP ≤ 529.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

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

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Launch Full Analysis

Related Compounds

(2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 157474254
2-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)thiophene-3-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclohexanecarboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-(ethylamino)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyridine-3-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 161273468
5-(1,3-benzodioxol-5-yl)-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(4-methylthiophen-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(1H-pyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-(3-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N,N-dimethyl-4-(3-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[3-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;3-(furan-3-yl)-5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 160045226
(2R,9R)-2-(1,3-benzodioxol-5-yl)-6,11-dimethyl-1,4,6,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4-diene-10,13-dione;(2R,9R)-2-(1,3-benzodioxol-5-yl)-4,11-dimethyl-1,4,11-triazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-10,13-dione;(2R,9R)-2-(1,3-benzodioxol-5-yl)-11-methyl-1,11-diazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-10,13-dione;(2R,9R)-2-(1,3-benzodioxol-5-yl)-11-methyl-1,4,6,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4-diene-10,13-dione;(2R,9R)-2-(1,3-benzodioxol-5-yl)-11-methyl-4-thia-1,6,11-triazatricyclo[7.4.0.03,7]trideca-3(7),5-diene-10,13-dione
CID 160150262
CID 160854493
CID 160854493

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid (CID 160890723) is 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nccs1.C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ncc[nH]1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nccs1.O=C(O)c1ccc2nc(-c3nc4ccccc4[nH]3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3nc4ccccc4s3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3nccs3)c(N3CCCCC3)nc2c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid?
The InChIKey is SOFRTKACOYIWSJ-GBQFIQPQSA-N. The full InChI is InChI=1S/C22H19F2N3O4.2C21H19N5O2.C21H18N4O2S.C17H17N5O2.2C17H16N4O2S.C16H16N4O2S/c1-12-4-2-3-9-27(12)20-19(13-6-8-17-18(11-13)31-22(23,24)30-17)25-15-7-5-14(21(28)29)10-16(15)26-20;1-12-5-4-10-26(12)20-18(19-23-14-6-2-3-7-15(14)24-19)22-16-9-8-13(21(27)28)11-17(16)25-20;27-21(28)13-8-9-16-17(12-13)25-20(26-10-4-1-5-11-26)18(22-16)19-23-14-6-2-3-7-15(14)24-19;26-21(27)13-8-9-14-16(12-13)23-19(25-10-4-1-5-11-25)18(22-14)20-24-15-6-2-3-7-17(15)28-20;1-10-3-2-8-22(10)16-14(15-18-6-7-19-15)20-12-5-4-11(17(23)24)9-13(12)21-16;1-10-3-2-7-21(10)15-14(16-18-6-8-24-16)19-12-5-4-11(17(22)23)9-13(12)20-15;22-17(23)11-4-5-12-13(10-11)20-15(21-7-2-1-3-8-21)14(19-12)16-18-6-9-24-16;1-9(2)20(3)14-13(15-17-6-7-23-15)18-11-5-4-10(16(21)22)8-12(11)19-14/h5-8,10-12H,2-4,9H2,1H3,(H,28,29);2-3,6-9,11-12H,4-5,10H2,1H3,(H,23,24)(H,27,28);2-3,6-9,12H,1,4-5,10-11H2,(H,23,24)(H,27,28);2-3,6-9,12H,1,4-5,10-11H2,(H,26,27);4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H,23,24);4-6,8-10H,2-3,7H2,1H3,(H,22,23);4-6,9-10H,1-3,7-8H2,(H,22,23);4-9H,1-3H3,(H,21,22)/t2*12-;;;2*10-;;/m00..00../s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid?
2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid has a molecular weight of 2897.28 g/mol, XLogP of 29.90, 25 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-benzimidazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(1,3-benzothiazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-imidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-[(2S)-2-methylpyrrolidin-1-yl]-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid;3-piperidin-1-yl-2-(1,3-thiazol-2-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 160890723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).