2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate

C110H132Br5N13O21 — CID 161226969

IUPAC2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
SMILESCCOC(=O)C(Cc1ccc(Br)cc1)NC=O.CCOC(=O)C(N)Cc1ccc(Br)cc1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.NC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C24H31N3O4.C21H26BrN3O4.C21H27N3O4.C12H14BrNO3.C12H10BrNO2.C11H14BrNO2.C9H10BrNO2/c1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-5-28-19(26)16-12-14-6-7-17(18(22)15(14)13-23-16)24-8-10-25(11-9-24)20(27)29-21(2,3)4;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;1-2-17-12(16)11(14-8-15)7-9-3-5-10(13)6-4-9;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-13H,5,8-11H2,1-4H3;6-7,12-14H,5,8-11H2,1-4H3;3-6,8,11H,2,7H2,1H3,(H,14,15);3-7H,2H2,1H3;3-6,10H,2,7,13H2,1H3;1-4,8H,5,11H2,(H,12,13)
InChIKeyUYGGZXDDLCABCL-UHFFFAOYSA-N
MW2371.86 g/mol
LogP20.17
Rot. Bonds25

About 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate

2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate (PubChem CID 161226969) has the molecular formula C110H132Br5N13O21 and a molecular weight of 2371.86 g/mol. Its IUPAC name is 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
PubChem CID161226969
Molecular FormulaC110H132Br5N13O21
Molecular Weight2371.86 g/mol
Exact Mass2365.56
IUPAC Name2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
SMILESCCOC(=O)C(Cc1ccc(Br)cc1)NC=O.CCOC(=O)C(N)Cc1ccc(Br)cc1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.NC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C24H31N3O4.C21H26BrN3O4.C21H27N3O4.C12H14BrNO3.C12H10BrNO2.C11H14BrNO2.C9H10BrNO2/c1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-5-28-19(26)16-12-14-6-7-17(18(22)15(14)13-23-16)24-8-10-25(11-9-24)20(27)29-21(2,3)4;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;1-2-17-12(16)11(14-8-15)7-9-3-5-10(13)6-4-9;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-13H,5,8-11H2,1-4H3;6-7,12-14H,5,8-11H2,1-4H3;3-6,8,11H,2,7H2,1H3,(H,14,15);3-7H,2H2,1H3;3-6,10H,2,7,13H2,1H3;1-4,8H,5,11H2,(H,12,13)
InChIKeyUYGGZXDDLCABCL-UHFFFAOYSA-N
XLogP20.17
TPSA426.14 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002371.86
LogP ≤ 520.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate with MolForge

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Related Compounds

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;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 157269260
4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl]pyridine-2-carboxamide;(3-methylphenyl)boronic acid;5-pentylpyridine-2-carboxylic acid;1-pyridin-4-ylpiperazine
CID 157680278
2-Amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;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;thionyl dichloride
CID 158408273
tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
CID 158521363
2-(2-Aminophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
CID 158722593
sodium;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;methane;phenylmethanamine;hydroxide
CID 159525850
2-Amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
CID 159593452
Ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
CID 160141470
sodium;2-(2-amino-5-phenylphenyl)-1-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]ethanone;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
CID 160238524
sodium;tert-butyl N-[2-[2-[8-cyclopropyl-7-(2-phenylethyl)quinolin-3-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylic acid;ethyl 8-bromo-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-(2-phenylethyl)quinoline-3-carboxylate;ethyl 7-(2-phenylethyl)quinoline-3-carboxylate;phenylmethanamine;hydroxide
CID 160550763
2-Amino-3-(4-bromophenyl)propanoic acid;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;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;thionyl dichloride
CID 160814047
tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-7-piperidin-1-ylisoquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
CID 160843486

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
The IUPAC name of 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate (CID 161226969) is 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate.
What is the SMILES notation for 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
The canonical SMILES for 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate is CCOC(=O)C(Cc1ccc(Br)cc1)NC=O.CCOC(=O)C(N)Cc1ccc(Br)cc1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.NC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
The InChIKey is UYGGZXDDLCABCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C21H26BrN3O4.C21H27N3O4.C12H14BrNO3.C12H10BrNO2.C11H14BrNO2.C9H10BrNO2/c1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-5-28-19(26)16-12-14-6-7-17(18(22)15(14)13-23-16)24-8-10-25(11-9-24)20(27)29-21(2,3)4;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;1-2-17-12(16)11(14-8-15)7-9-3-5-10(13)6-4-9;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-13H,5,8-11H2,1-4H3;6-7,12-14H,5,8-11H2,1-4H3;3-6,8,11H,2,7H2,1H3,(H,14,15);3-7H,2H2,1H3;3-6,10H,2,7,13H2,1H3;1-4,8H,5,11H2,(H,12,13).
What are the key properties of 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate has a molecular weight of 2371.86 g/mol, XLogP of 20.17, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromophenyl)propanoic acid;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate is sourced from PubChem (CID 161226969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).