tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

C128H161F3N12O19S4 — CID 157137958

About tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 157137958) has the molecular formula C128H161F3N12O19S4 and a molecular weight of 2357.02 g/mol. Its IUPAC name is tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
• PubChem CID: 157137958
• Molecular Formula: C128H161F3N12O19S4
• Molecular Weight: 2357.02 g/mol
• Exact Mass: 2355.08
• IUPAC Name: tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
• SMILES: CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3F)CCNC4)cs2)CC[C@H]1C(=O)OC(C)(C)C.COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)OC(C)(C)C)[C@@H](OC)C3)n2)c(F)c2c1CNCC2.COc1cc(COc2ccc(C)cc2-c2csc(N3CC[C@@H](C(=O)OC(C)(C)C)[C@@H](OC)C3)n2)c(F)c2c1CNCC2.COc1cc(COc2ccc(C)cc2-c2csc(N3CC[C@@H](C(=O)OC(C)(C)C)[C@@H](OC)C3)n2)cc2c1CNCC2
• InChI: InChI=1S/2C32H40FN3O5S.C32H40FN3O4S.C32H41N3O5S/c1-19-7-8-26(40-17-20-14-27(38-5)24-15-34-11-9-21(24)29(20)33)23(13-19)25-18-42-31(35-25)36-12-10-22(28(16-36)39-6)30(37)41-32(2,3)4;1-19-8-7-9-22(29(19)40-17-20-14-26(38-5)24-15-34-12-10-21(24)28(20)33)25-18-42-31(35-25)36-13-11-23(27(16-36)39-6)30(37)41-32(2,3)4;1-19-7-8-27(39-17-21-14-20(2)25-15-34-11-9-22(25)29(21)33)24(13-19)26-18-41-31(35-26)36-12-10-23(28(16-36)38-6)30(37)40-32(3,4)5;1-20-7-8-27(39-18-21-14-22-9-11-33-16-25(22)28(15-21)37-5)24(13-20)26-19-41-31(34-26)35-12-10-23(29(17-35)38-6)30(36)40-32(2,3)4/h7-8,13-14,18,22,28,34H,9-12,15-17H2,1-6H3;7-9,14,18,23,27,34H,10-13,15-17H2,1-6H3;7-8,13-14,18,23,28,34H,9-12,15-17H2,1-6H3;7-8,13-15,19,23,29,33H,9-12,16-18H2,1-6H3/t22-,28+;23-,27+;23-,28+;23-,29+/m1111/s1
• InChIKey: AJVSACCQCKOTAA-OOFIAODMSA-N
• XLogP: 22.86
• TPSA: 319.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2357.02
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 157137958) is tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3F)CCNC4)cs2)CC[C@H]1C(=O)OC(C)(C)C.COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)OC(C)(C)C)[C@@H](OC)C3)n2)c(F)c2c1CNCC2.COc1cc(COc2ccc(C)cc2-c2csc(N3CC[C@@H](C(=O)OC(C)(C)C)[C@@H](OC)C3)n2)c(F)c2c1CNCC2.COc1cc(COc2ccc(C)cc2-c2csc(N3CC[C@@H](C(=O)OC(C)(C)C)[C@@H](OC)C3)n2)cc2c1CNCC2.

What is the InChIKey of tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The InChIKey is AJVSACCQCKOTAA-OOFIAODMSA-N. The full InChI is InChI=1S/2C32H40FN3O5S.C32H40FN3O4S.C32H41N3O5S/c1-19-7-8-26(40-17-20-14-27(38-5)24-15-34-11-9-21(24)29(20)33)23(13-19)25-18-42-31(35-25)36-12-10-22(28(16-36)39-6)30(37)41-32(2,3)4;1-19-8-7-9-22(29(19)40-17-20-14-26(38-5)24-15-34-12-10-21(24)28(20)33)25-18-42-31(35-25)36-13-11-23(27(16-36)39-6)30(37)41-32(2,3)4;1-19-7-8-27(39-17-21-14-20(2)25-15-34-11-9-22(25)29(21)33)24(13-19)26-18-41-31(35-26)36-12-10-23(28(16-36)38-6)30(37)40-32(3,4)5;1-20-7-8-27(39-18-21-14-22-9-11-33-16-25(22)28(15-21)37-5)24(13-20)26-19-41-31(34-26)35-12-10-23(29(17-35)38-6)30(36)40-32(2,3)4/h7-8,13-14,18,22,28,34H,9-12,15-17H2,1-6H3;7-9,14,18,23,27,34H,10-13,15-17H2,1-6H3;7-8,13-14,18,23,28,34H,9-12,15-17H2,1-6H3;7-8,13-15,19,23,29,33H,9-12,16-18H2,1-6H3/t22-,28+;23-,27+;23-,28+;23-,29+/m1111/s1.

What are the key properties of tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?

tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 2357.02 g/mol, XLogP of 22.86, 31 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-1-[4-[2-[(5-fluoro-8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[4-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 157137958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).