tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate

C127H152BrN11O28S4 — CID 163852054

About tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate

tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate (PubChem CID 163852054) has the molecular formula C127H152BrN11O28S4 and a molecular weight of 2488.83 g/mol. Its IUPAC name is tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate
• PubChem CID: 163852054
• Molecular Formula: C127H152BrN11O28S4
• Molecular Weight: 2488.83 g/mol
• Exact Mass: 2485.89
• IUPAC Name: tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate
• SMILES: COC(=O)CN1CCC2(CC1)C(=O)c1c(sc(-c3ncco3)c1C)N(C[C@H](OC1CCOCC1)c1ccccc1OC)C2=O.COc1ccccc1[C@H](CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.COc1ccccc1[C@H](CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2c1sc(Br)c2C)OC1CCOCC1.COc1ccccc1[C@H](CN1C(=O)C2(CCNCC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCCCC1
• InChI: InChI=1S/C34H41N3O8S.C32H37N3O8S.C31H39BrN2O7S.C30H35N3O5S/c1-21-26-28(38)34(12-15-36(16-13-34)32(40)45-33(2,3)4)31(39)37(30(26)46-27(21)29-35-14-19-43-29)20-25(44-22-10-17-42-18-11-22)23-8-6-7-9-24(23)41-5;1-20-26-28(37)32(10-13-34(14-11-32)19-25(36)40-3)31(38)35(30(26)44-27(20)29-33-12-17-42-29)18-24(43-21-8-15-41-16-9-21)22-6-4-5-7-23(22)39-2;1-19-24-25(35)31(12-14-33(15-13-31)29(37)41-30(2,3)4)28(36)34(27(24)42-26(19)32)18-23(40-20-10-16-39-17-11-20)21-8-6-7-9-22(21)38-5;1-19-24-26(34)30(12-14-31-15-13-30)29(35)33(28(24)39-25(19)27-32-16-17-37-27)18-23(38-20-8-4-3-5-9-20)21-10-6-7-11-22(21)36-2/h6-9,14,19,22,25H,10-13,15-18,20H2,1-5H3;4-7,12,17,21,24H,8-11,13-16,18-19H2,1-3H3;6-9,20,23H,10-18H2,1-5H3;6-7,10-11,16-17,20,23,31H,3-5,8-9,12-15,18H2,1-2H3/t25-;24-;2*23-/m0000/s1
• InChIKey: OVFCZOJOLZMWEX-AMTIEREVSA-N
• XLogP: 22.67
• TPSA: 429.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2488.83
LogP ≤ 5	22.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate?

The IUPAC name of tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate (CID 163852054) is tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate.

What is the SMILES notation for tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate?

The canonical SMILES for tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate is COC(=O)CN1CCC2(CC1)C(=O)c1c(sc(-c3ncco3)c1C)N(C[C@H](OC1CCOCC1)c1ccccc1OC)C2=O.COc1ccccc1[C@H](CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.COc1ccccc1[C@H](CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2c1sc(Br)c2C)OC1CCOCC1.COc1ccccc1[C@H](CN1C(=O)C2(CCNCC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCCCC1.

What is the InChIKey of tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate?

The InChIKey is OVFCZOJOLZMWEX-AMTIEREVSA-N. The full InChI is InChI=1S/C34H41N3O8S.C32H37N3O8S.C31H39BrN2O7S.C30H35N3O5S/c1-21-26-28(38)34(12-15-36(16-13-34)32(40)45-33(2,3)4)31(39)37(30(26)46-27(21)29-35-14-19-43-29)20-25(44-22-10-17-42-18-11-22)23-8-6-7-9-24(23)41-5;1-20-26-28(37)32(10-13-34(14-11-32)19-25(36)40-3)31(38)35(30(26)44-27(20)29-33-12-17-42-29)18-24(43-21-8-15-41-16-9-21)22-6-4-5-7-23(22)39-2;1-19-24-25(35)31(12-14-33(15-13-31)29(37)41-30(2,3)4)28(36)34(27(24)42-26(19)32)18-23(40-20-10-16-39-17-11-20)21-8-6-7-9-22(21)38-5;1-19-24-26(34)30(12-14-31-15-13-30)29(35)33(28(24)39-25(19)27-32-16-17-37-27)18-23(38-20-8-4-3-5-9-20)21-10-6-7-11-22(21)36-2/h6-9,14,19,22,25H,10-13,15-18,20H2,1-5H3;4-7,12,17,21,24H,8-11,13-16,18-19H2,1-3H3;6-9,20,23H,10-18H2,1-5H3;6-7,10-11,16-17,20,23,31H,3-5,8-9,12-15,18H2,1-2H3/t25-;24-;2*23-/m0000/s1.

What are the key properties of tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate?

tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate has a molecular weight of 2488.83 g/mol, XLogP of 22.67, 29 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2'-bromo-7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;tert-butyl 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate;7'-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione;methyl 2-[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-yl]acetate is sourced from PubChem (CID 163852054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).