N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one

C95H123BBr2N18O21S4 — CID 167544841

About N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one

N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 167544841) has the molecular formula C95H123BBr2N18O21S4 and a molecular weight of 2152.02 g/mol. Its IUPAC name is N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

• Compound Name: N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
• PubChem CID: 167544841
• Molecular Formula: C95H123BBr2N18O21S4
• Molecular Weight: 2152.02 g/mol
• Exact Mass: 2148.65
• IUPAC Name: N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
• SMILES: CN(C)C(CO)COc1ncc(Br)cc1NS(C)(=O)=O.CN(C)CC(O)COc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(C)(=O)=O.CN(C)CC(O)COc1ncc(Br)cc1NS(C)(=O)=O.CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCC(CO)N(C)C)c(NS(C)(=O)=O)c3)cc21.CN1C(=O)C2(CCC2)c2c1cnc1ccc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/2C26H31N5O5S.C21H25BN2O3.2C11H18BrN3O4S/c1-30(2)18(14-32)15-36-24-21(29-37(4,34)35)11-17(12-28-24)16-6-7-20-19(10-16)23-22(13-27-20)31(3)25(33)26(23)8-5-9-26;1-30(2)14-18(32)15-36-24-21(29-37(4,34)35)11-17(12-28-24)16-6-7-20-19(10-16)23-22(13-27-20)31(3)25(33)26(23)8-5-9-26;1-19(2)20(3,4)27-22(26-19)13-7-8-15-14(11-13)17-16(12-23-15)24(5)18(25)21(17)9-6-10-21;1-15(2)9(6-16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11;1-15(2)6-9(16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11/h2*6-7,10-13,18,29,32H,5,8-9,14-15H2,1-4H3;7-8,11-12H,6,9-10H2,1-5H3;2*4-5,9,14,16H,6-7H2,1-3H3
• InChIKey: BQRRWLDAXGVBDU-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 485.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.02
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The IUPAC name of N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 167544841) is N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.

What is the SMILES notation for N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The canonical SMILES for N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is CN(C)C(CO)COc1ncc(Br)cc1NS(C)(=O)=O.CN(C)CC(O)COc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(C)(=O)=O.CN(C)CC(O)COc1ncc(Br)cc1NS(C)(=O)=O.CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCC(CO)N(C)C)c(NS(C)(=O)=O)c3)cc21.CN1C(=O)C2(CCC2)c2c1cnc1ccc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?

The InChIKey is BQRRWLDAXGVBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31N5O5S.C21H25BN2O3.2C11H18BrN3O4S/c1-30(2)18(14-32)15-36-24-21(29-37(4,34)35)11-17(12-28-24)16-6-7-20-19(10-16)23-22(13-27-20)31(3)25(33)26(23)8-5-9-26;1-30(2)14-18(32)15-36-24-21(29-37(4,34)35)11-17(12-28-24)16-6-7-20-19(10-16)23-22(13-27-20)31(3)25(33)26(23)8-5-9-26;1-19(2)20(3,4)27-22(26-19)13-7-8-15-14(11-13)17-16(12-23-15)24(5)18(25)21(17)9-6-10-21;1-15(2)9(6-16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11;1-15(2)6-9(16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11/h2*6-7,10-13,18,29,32H,5,8-9,14-15H2,1-4H3;7-8,11-12H,6,9-10H2,1-5H3;2*4-5,9,14,16H,6-7H2,1-3H3.

What are the key properties of N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?

N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 2152.02 g/mol, XLogP of 8.70, 31 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 167544841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).