sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide

C97H118F3N16NaO14 — CID 160887249

IUPACsodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccccc1N.[2H]C(=O)C(F)(F)F.[Na+].[OH-]
InChIInChI=1S/C26H30N4O3.C21H22N4O.C21H27N3O4.C19H23N3O4.C6H8N2.C2HF3O.C2H6.Na.H2O/c1-26(2,3)33-25(32)30-12-10-29(11-13-30)21-9-8-18-15-23(28-17-20(18)14-21)24(31)16-19-6-4-5-7-22(19)27;22-19-4-2-1-3-16(19)13-21(26)20-12-15-5-6-18(11-17(15)14-24-20)25-9-7-23-8-10-25;1-5-27-19(25)18-13-15-6-7-17(12-16(15)14-22-18)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;7-5-3-1-2-4-6(5)8;3-2(4,5)1-6;1-2;;/h4-9,14-15,17H,10-13,16,27H2,1-3H3;1-6,11-12,14,23H,7-10,13,22H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);1-4H,7-8H2;1H;1-2H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;
InChIKeySNUMSCAUZKFSFA-MQTHTPQTSA-M
MW1813.10 g/mol
LogP12.86
Rot. Bonds13

About sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide

sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide (PubChem CID 160887249) has the molecular formula C97H118F3N16NaO14 and a molecular weight of 1813.10 g/mol. Its IUPAC name is sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide
PubChem CID160887249
Molecular FormulaC97H118F3N16NaO14
Molecular Weight1813.10 g/mol
Exact Mass1811.89
IUPAC Namesodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccccc1N.[2H]C(=O)C(F)(F)F.[Na+].[OH-]
InChIInChI=1S/C26H30N4O3.C21H22N4O.C21H27N3O4.C19H23N3O4.C6H8N2.C2HF3O.C2H6.Na.H2O/c1-26(2,3)33-25(32)30-12-10-29(11-13-30)21-9-8-18-15-23(28-17-20(18)14-21)24(31)16-19-6-4-5-7-22(19)27;22-19-4-2-1-3-16(19)13-21(26)20-12-15-5-6-18(11-17(15)14-24-20)25-9-7-23-8-10-25;1-5-27-19(25)18-13-15-6-7-17(12-16(15)14-22-18)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;7-5-3-1-2-4-6(5)8;3-2(4,5)1-6;1-2;;/h4-9,14-15,17H,10-13,16,27H2,1-3H3;1-6,11-12,14,23H,7-10,13,22H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);1-4H,7-8H2;1H;1-2H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;
InChIKeySNUMSCAUZKFSFA-MQTHTPQTSA-M
XLogP12.86
TPSA414.06 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.10
LogP ≤ 512.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide with MolForge

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Related Compounds

ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-(1-methylcyclopropyl)-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate;4-methyl-6-(1-methylcyclopropyl)-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-methyl-6-(1-methylcyclopropyl)-8-(trifluoromethyl)quinoline-2-carboxylic acid
CID 157275795
N-[3-[(4aR,6R)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;N-[3-[(4aS,6S)-6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-(6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157275979
N-[3-[(4aR,6S)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;N-[3-[(4aS,6R)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide;2-(2-fluoropropan-2-yl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide;N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 157840352
N-[3-[(4aS,6S)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[3-(6-amino-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[5-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide;N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;N-[3-(6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 158017695
6-cyclopropyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 158227029
Lithium;sodium;2-[2-[[1-[3-(aminomethyl)phenyl]-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;methane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;2,2,2-trifluoroacetaldehyde;dihydroxide
CID 158828482
N-[3-(6-acetamido-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide;N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 158840993
6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 159177443
6-acetyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 159603872
3-methoxycarbonylpyridine-4-carboxylic acid;methyl (2S)-3-(8-aminoquinolin-5-yl)-2-(tritylamino)propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate;methyl 3-[[5-[(2S)-3-methoxy-2-(methylamino)-3-oxopropyl]quinolin-8-yl]carbamoylamino]pyridine-2-carboxylate;methyl (2S)-2-(methylamino)-3-[8-(1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 160170312
6-(2,2-difluorocyclopropyl)-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4,6-dimethyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 6-ethenyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 160238474
methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinolin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
CID 160319194

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide (CID 160887249) is sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide is CC.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccccc1N.[2H]C(=O)C(F)(F)F.[Na+].[OH-].
What is the InChIKey of sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide?
The InChIKey is SNUMSCAUZKFSFA-MQTHTPQTSA-M. The full InChI is InChI=1S/C26H30N4O3.C21H22N4O.C21H27N3O4.C19H23N3O4.C6H8N2.C2HF3O.C2H6.Na.H2O/c1-26(2,3)33-25(32)30-12-10-29(11-13-30)21-9-8-18-15-23(28-17-20(18)14-21)24(31)16-19-6-4-5-7-22(19)27;22-19-4-2-1-3-16(19)13-21(26)20-12-15-5-6-18(11-17(15)14-24-20)25-9-7-23-8-10-25;1-5-27-19(25)18-13-15-6-7-17(12-16(15)14-22-18)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;7-5-3-1-2-4-6(5)8;3-2(4,5)1-6;1-2;;/h4-9,14-15,17H,10-13,16,27H2,1-3H3;1-6,11-12,14,23H,7-10,13,22H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);1-4H,7-8H2;1H;1-2H3;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;.
What are the key properties of sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide?
sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide has a molecular weight of 1813.10 g/mol, XLogP of 12.86, 13 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;benzene-1,2-diamine;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;1-deuterio-2,2,2-trifluoroethanone;ethane;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide is sourced from PubChem (CID 160887249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).