(3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one

C111H110BBrN16O17S3 — CID 163771725

About (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one

(3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one (PubChem CID 163771725) has the molecular formula C111H110BBrN16O17S3 and a molecular weight of 2127.11 g/mol. Its IUPAC name is (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 163771725
• Molecular Formula: C111H110BBrN16O17S3
• Molecular Weight: 2127.11 g/mol
• Exact Mass: 2124.67
• IUPAC Name: (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one
• SMILES: C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(Br)cn1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(-c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)nc6)ccc5n4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(-c6ccc(OCCO)nc6)ccc5n4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(B6OC(C)(C)C(C)(C)O6)ccc5n4)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C37H36N6O5S.C31H26N4O5S.C30H30BN3O5S.C13H18BrN3O2/c1-24-5-10-29(11-6-24)49(46,47)43-16-15-30-31(23-41(4)37(45)35(30)43)33-13-8-27-21-26(7-12-32(27)39-33)28-9-14-34(38-22-28)48-20-19-42-18-17-40(3)36(44)25(42)2;1-20-3-8-24(9-4-20)41(38,39)35-14-13-25-26(19-34(2)31(37)30(25)35)28-11-6-22-17-21(5-10-27(22)33-28)23-7-12-29(32-18-23)40-16-15-36;1-19-7-11-22(12-8-19)40(36,37)34-16-15-23-24(18-33(6)28(35)27(23)34)26-13-9-20-17-21(10-14-25(20)32-26)31-38-29(2,3)30(4,5)39-31;1-10-13(18)16(2)5-6-17(10)7-8-19-12-4-3-11(14)9-15-12/h5-16,21-23,25H,17-20H2,1-4H3;3-14,17-19,36H,15-16H2,1-2H3;7-18H,1-6H3;3-4,9-10H,5-8H2,1-2H3/t25-;;;10-/m1..1/s1
• InChIKey: MHAORPZYGASMLV-HGQHGIJPSA-N
• XLogP: 15.02
• TPSA: 374.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.11
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one (CID 163771725) is (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one is C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(Br)cn1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(-c6ccc(OCCN7CCN(C)C(=O)[C@H]7C)nc6)ccc5n4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(-c6ccc(OCCO)nc6)ccc5n4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5cc(B6OC(C)(C)C(C)(C)O6)ccc5n4)cn(C)c(=O)c32)cc1.

What is the InChIKey of (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is MHAORPZYGASMLV-HGQHGIJPSA-N. The full InChI is InChI=1S/C37H36N6O5S.C31H26N4O5S.C30H30BN3O5S.C13H18BrN3O2/c1-24-5-10-29(11-6-24)49(46,47)43-16-15-30-31(23-41(4)37(45)35(30)43)33-13-8-27-21-26(7-12-32(27)39-33)28-9-14-34(38-22-28)48-20-19-42-18-17-40(3)36(44)25(42)2;1-20-3-8-24(9-4-20)41(38,39)35-14-13-25-26(19-34(2)31(37)30(25)35)28-11-6-22-17-21(5-10-27(22)33-28)23-7-12-29(32-18-23)40-16-15-36;1-19-7-11-22(12-8-19)40(36,37)34-16-15-23-24(18-33(6)28(35)27(23)34)26-13-9-20-17-21(10-14-25(20)32-26)31-38-29(2,3)30(4,5)39-31;1-10-13(18)16(2)5-6-17(10)7-8-19-12-4-3-11(14)9-15-12/h5-16,21-23,25H,17-20H2,1-4H3;3-14,17-19,36H,15-16H2,1-2H3;7-18H,1-6H3;3-4,9-10H,5-8H2,1-2H3/t25-;;;10-/m1..1/s1.

What are the key properties of (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one?

(3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 2127.11 g/mol, XLogP of 15.02, 23 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]-1,3-dimethylpiperazin-2-one;4-[6-[6-[2-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]ethoxy]-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[6-[6-(2-hydroxyethoxy)-3-pyridinyl]quinolin-2-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 163771725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).