1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one

C152H221B2Br4Cl3N16O29S — CID 163750941

IUPAC1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
SMILESCNC[C@H](C)CC(=O)OC(C)(C)C.C[C@@H](C=O)CC(=O)OC(C)(C)C.C[C@@H](CO)CC(=O)OC(C)(C)C.C[C@H](CC(=O)OC(C)(C)C)CN(C)C(=O)CCl.C[C@H]1CN(C)C(=O)CN1.C[C@H]1CN(C)C(=O)CN1C(=O)OC(C)(C)C.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(-c2ccc3cc(Br)ccc3n2)cc1.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1
InChIInChI=1S/C23H24BrN3O2.C21H25BN2O5S.C20H31BN2O4.C14H19BrN2O2.C12H22ClNO3.C11H20N2O3.C10H21NO2.C9H5BrClN.C9H18O3.C9H16O3.C8H8BrClO.C6H12N2O/c1-16-14-26(2)23(28)15-27(16)11-12-29-20-7-3-17(4-8-20)21-9-5-18-13-19(24)6-10-22(18)25-21;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-15-13-22(6)18(24)14-23(15)11-12-25-17-9-7-16(8-10-17)21-26-19(2,3)20(4,5)27-21;1-11-9-16(2)14(18)10-17(11)7-8-19-13-5-3-12(15)4-6-13;1-9(8-14(5)10(15)7-13)6-11(16)17-12(2,3)4;1-8-6-12(5)9(14)7-13(8)10(15)16-11(2,3)4;1-8(7-11-5)6-9(12)13-10(2,3)4;10-7-2-3-8-6(5-7)1-4-9(11)12-8;2*1-7(6-10)5-8(11)12-9(2,3)4;9-7-1-3-8(4-2-7)11-6-5-10;1-5-4-8(2)6(9)3-7-5/h3-10,13,16H,11-12,14-15H2,1-2H3;7-13H,1-6H3;7-10,15H,11-14H2,1-6H3;3-6,11H,7-10H2,1-2H3;9H,6-8H2,1-5H3;8H,6-7H2,1-5H3;8,11H,6-7H2,1-5H3;1-5H;7,10H,5-6H2,1-4H3;6-7H,5H2,1-4H3;1-4H,5-6H2;5,7H,3-4H2,1-2H3/t16-;;15-;11-;9-;2*8-;;2*7-;;5-/m0.00101.11.0/s1
InChIKeyLPXNJDUYIFVSFN-LTSODGJSSA-N
MW3216.19 g/mol
LogP23.67
Rot. Bonds35

About 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one

1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one (PubChem CID 163750941) has the molecular formula C152H221B2Br4Cl3N16O29S and a molecular weight of 3216.19 g/mol. Its IUPAC name is 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
PubChem CID163750941
Molecular FormulaC152H221B2Br4Cl3N16O29S
Molecular Weight3216.19 g/mol
Exact Mass3209.20
IUPAC Name1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
SMILESCNC[C@H](C)CC(=O)OC(C)(C)C.C[C@@H](C=O)CC(=O)OC(C)(C)C.C[C@@H](CO)CC(=O)OC(C)(C)C.C[C@H](CC(=O)OC(C)(C)C)CN(C)C(=O)CCl.C[C@H]1CN(C)C(=O)CN1.C[C@H]1CN(C)C(=O)CN1C(=O)OC(C)(C)C.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(-c2ccc3cc(Br)ccc3n2)cc1.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1
InChIInChI=1S/C23H24BrN3O2.C21H25BN2O5S.C20H31BN2O4.C14H19BrN2O2.C12H22ClNO3.C11H20N2O3.C10H21NO2.C9H5BrClN.C9H18O3.C9H16O3.C8H8BrClO.C6H12N2O/c1-16-14-26(2)23(28)15-27(16)11-12-29-20-7-3-17(4-8-20)21-9-5-18-13-19(24)6-10-22(18)25-21;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-15-13-22(6)18(24)14-23(15)11-12-25-17-9-7-16(8-10-17)21-26-19(2,3)20(4,5)27-21;1-11-9-16(2)14(18)10-17(11)7-8-19-13-5-3-12(15)4-6-13;1-9(8-14(5)10(15)7-13)6-11(16)17-12(2,3)4;1-8-6-12(5)9(14)7-13(8)10(15)16-11(2,3)4;1-8(7-11-5)6-9(12)13-10(2,3)4;10-7-2-3-8-6(5-7)1-4-9(11)12-8;2*1-7(6-10)5-8(11)12-9(2,3)4;9-7-1-3-8(4-2-7)11-6-5-10;1-5-4-8(2)6(9)3-7-5/h3-10,13,16H,11-12,14-15H2,1-2H3;7-13H,1-6H3;7-10,15H,11-14H2,1-6H3;3-6,11H,7-10H2,1-2H3;9H,6-8H2,1-5H3;8H,6-7H2,1-5H3;8,11H,6-7H2,1-5H3;1-5H;7,10H,5-6H2,1-4H3;6-7H,5H2,1-4H3;1-4H,5-6H2;5,7H,3-4H2,1-2H3/t16-;;15-;11-;9-;2*8-;;2*7-;;5-/m0.00101.11.0/s1
InChIKeyLPXNJDUYIFVSFN-LTSODGJSSA-N
XLogP23.67
TPSA488.37 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms207
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003216.19
LogP ≤ 523.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one (CID 163750941) is 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one is CNC[C@H](C)CC(=O)OC(C)(C)C.C[C@@H](C=O)CC(=O)OC(C)(C)C.C[C@@H](CO)CC(=O)OC(C)(C)C.C[C@H](CC(=O)OC(C)(C)C)CN(C)C(=O)CCl.C[C@H]1CN(C)C(=O)CN1.C[C@H]1CN(C)C(=O)CN1C(=O)OC(C)(C)C.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(-c2ccc3cc(Br)ccc3n2)cc1.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C[C@H]1CN(C)C(=O)CN1CCOc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.
What is the InChIKey of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is LPXNJDUYIFVSFN-LTSODGJSSA-N. The full InChI is InChI=1S/C23H24BrN3O2.C21H25BN2O5S.C20H31BN2O4.C14H19BrN2O2.C12H22ClNO3.C11H20N2O3.C10H21NO2.C9H5BrClN.C9H18O3.C9H16O3.C8H8BrClO.C6H12N2O/c1-16-14-26(2)23(28)15-27(16)11-12-29-20-7-3-17(4-8-20)21-9-5-18-13-19(24)6-10-22(18)25-21;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-15-13-22(6)18(24)14-23(15)11-12-25-17-9-7-16(8-10-17)21-26-19(2,3)20(4,5)27-21;1-11-9-16(2)14(18)10-17(11)7-8-19-13-5-3-12(15)4-6-13;1-9(8-14(5)10(15)7-13)6-11(16)17-12(2,3)4;1-8-6-12(5)9(14)7-13(8)10(15)16-11(2,3)4;1-8(7-11-5)6-9(12)13-10(2,3)4;10-7-2-3-8-6(5-7)1-4-9(11)12-8;2*1-7(6-10)5-8(11)12-9(2,3)4;9-7-1-3-8(4-2-7)11-6-5-10;1-5-4-8(2)6(9)3-7-5/h3-10,13,16H,11-12,14-15H2,1-2H3;7-13H,1-6H3;7-10,15H,11-14H2,1-6H3;3-6,11H,7-10H2,1-2H3;9H,6-8H2,1-5H3;8H,6-7H2,1-5H3;8,11H,6-7H2,1-5H3;1-5H;7,10H,5-6H2,1-4H3;6-7H,5H2,1-4H3;1-4H,5-6H2;5,7H,3-4H2,1-2H3/t16-;;15-;11-;9-;2*8-;;2*7-;;5-/m0.00101.11.0/s1.
What are the key properties of 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one?
1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 3216.19 g/mol, XLogP of 23.67, 35 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(5S)-4-[2-(4-bromophenoxy)ethyl]-1,5-dimethylpiperazin-2-one;(5S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,5-dimethylpiperazin-2-one;tert-butyl (3R)-4-[(2-chloroacetyl)-methylamino]-3-methylbutanoate;tert-butyl (2S)-2,4-dimethyl-5-oxopiperazine-1-carboxylate;tert-butyl (3R)-4-hydroxy-3-methylbutanoate;tert-butyl (3R)-3-methyl-4-(methylamino)butanoate;tert-butyl (3R)-3-methyl-4-oxobutanoate;(5S)-1,5-dimethylpiperazin-2-one;(5S)-1,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 163750941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).