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

C33H44FN3O5S — CID 145004561

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

tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol (PubChem CID 145004561) has the molecular formula C33H44FN3O5S and a molecular weight of 613.80 g/mol. Its IUPAC name is tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol
• PubChem CID: 145004561
• Molecular Formula: C33H44FN3O5S
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.30
• IUPAC Name: tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol
• SMILES: CCO.COc1cc(COc2ccc(C)cc2-c2csc(N3CCC(C(=O)OC(C)(C)C)CC3)n2)c(F)c2c1CNCC2
• InChI: InChI=1S/C31H38FN3O4S.C2H6O/c1-19-6-7-26(38-17-21-15-27(37-5)24-16-33-11-8-22(24)28(21)32)23(14-19)25-18-40-30(34-25)35-12-9-20(10-13-35)29(36)39-31(2,3)4;1-2-3/h6-7,14-15,18,20,33H,8-13,16-17H2,1-5H3;3H,2H2,1H3
• InChIKey: ASUQZIBIAOFXEK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol (CID 145004561) is tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol.

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

The canonical SMILES for tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol is CCO.COc1cc(COc2ccc(C)cc2-c2csc(N3CCC(C(=O)OC(C)(C)C)CC3)n2)c(F)c2c1CNCC2.

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

The InChIKey is ASUQZIBIAOFXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4S.C2H6O/c1-19-6-7-26(38-17-21-15-27(37-5)24-16-33-11-8-22(24)28(21)32)23(14-19)25-18-40-30(34-25)35-12-9-20(10-13-35)29(36)39-31(2,3)4;1-2-3/h6-7,14-15,18,20,33H,8-13,16-17H2,1-5H3;3H,2H2,1H3.

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

tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol has a molecular weight of 613.80 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol is sourced from PubChem (CID 145004561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).