5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate

C116H172BrI4N19O19 — CID 159509108

About 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate

5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate (PubChem CID 159509108) has the molecular formula C116H172BrI4N19O19 and a molecular weight of 2724.29 g/mol. Its IUPAC name is 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate
• PubChem CID: 159509108
• Molecular Formula: C116H172BrI4N19O19
• Molecular Weight: 2724.29 g/mol
• Exact Mass: 2721.84
• IUPAC Name: 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2)CC1.CNC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCCC2)C(CO)C1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2C)C(CO)C1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2OC)C(CO)C1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCOCC2)C(CO)C1
• InChI: InChI=1S/C22H33N3O4.C20H30IN3O4.C20H30IN3O3.C18H27BrN4O.C18H26IN3O4.C18H26IN3O3/c1-4-29-22(27)19-14-18(21(26)28-3)15(2)23-20(19)25-12-10-17(11-13-25)24-16-8-6-5-7-9-16;1-27-18-6-4-3-5-17(18)23-16-7-8-24(11-13(16)12-25)19-15(20(26)28-2)9-14(21)10-22-19;1-13-5-3-4-6-17(13)23-18-7-8-24(11-14(18)12-25)19-16(20(26)27-2)9-15(21)10-22-19;1-20-18(24)16-11-13(19)12-21-17(16)23-9-7-15(8-10-23)22-14-5-3-2-4-6-14;1-25-18(24)15-8-13(19)9-20-17(15)22-5-2-16(12(10-22)11-23)21-14-3-6-26-7-4-14;1-25-18(24)15-8-13(19)9-20-17(15)22-7-6-16(12(10-22)11-23)21-14-4-2-3-5-14/h14,16-17,24H,4-13H2,1-3H3;9-10,13,16-18,23,25H,3-8,11-12H2,1-2H3;9-10,13-14,17-18,23,25H,3-8,11-12H2,1-2H3;11-12,14-15,22H,2-10H2,1H3,(H,20,24);8-9,12,14,16,21,23H,2-7,10-11H2,1H3;8-9,12,14,16,21,23H,2-7,10-11H2,1H3
• InChIKey: MAJJTQMHRSMFOE-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 455.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2724.29
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate?

The IUPAC name of 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate (CID 159509108) is 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate.

What is the SMILES notation for 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate?

The canonical SMILES for 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate is CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2)CC1.CNC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCCC2)C(CO)C1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2C)C(CO)C1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2OC)C(CO)C1.COC(=O)c1cc(I)cnc1N1CCC(NC2CCOCC2)C(CO)C1.

What is the InChIKey of 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate?

The InChIKey is MAJJTQMHRSMFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4.C20H30IN3O4.C20H30IN3O3.C18H27BrN4O.C18H26IN3O4.C18H26IN3O3/c1-4-29-22(27)19-14-18(21(26)28-3)15(2)23-20(19)25-12-10-17(11-13-25)24-16-8-6-5-7-9-16;1-27-18-6-4-3-5-17(18)23-16-7-8-24(11-13(16)12-25)19-15(20(26)28-2)9-14(21)10-22-19;1-13-5-3-4-6-17(13)23-18-7-8-24(11-14(18)12-25)19-16(20(26)27-2)9-15(21)10-22-19;1-20-18(24)16-11-13(19)12-21-17(16)23-9-7-15(8-10-23)22-14-5-3-2-4-6-14;1-25-18(24)15-8-13(19)9-20-17(15)22-5-2-16(12(10-22)11-23)21-14-3-6-26-7-4-14;1-25-18(24)15-8-13(19)9-20-17(15)22-7-6-16(12(10-22)11-23)21-14-4-2-3-5-14/h14,16-17,24H,4-13H2,1-3H3;9-10,13,16-18,23,25H,3-8,11-12H2,1-2H3;9-10,13-14,17-18,23,25H,3-8,11-12H2,1-2H3;11-12,14-15,22H,2-10H2,1H3,(H,20,24);8-9,12,14,16,21,23H,2-7,10-11H2,1H3;8-9,12,14,16,21,23H,2-7,10-11H2,1H3.

What are the key properties of 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate?

5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate has a molecular weight of 2724.29 g/mol, XLogP of 15.00, 31 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide;3-O-ethyl 5-O-methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-6-methylpyridine-3,5-dicarboxylate;methyl 2-[4-(cyclopentylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]-5-iodopyridine-3-carboxylate;methyl 2-[3-(hydroxymethyl)-4-(oxan-4-ylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate is sourced from PubChem (CID 159509108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).