tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate

C29H33F3N4O5 — CID 146273350

About tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate (PubChem CID 146273350) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate
• PubChem CID: 146273350
• Molecular Formula: C29H33F3N4O5
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.24
• IUPAC Name: tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate
• SMILES: COc1cc(-c2cnc3cc(OCC4(C)CN(C(=O)OC(C)(C)C)C4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2
• InChI: InChI=1S/C29H33F3N4O5/c1-27(2,3)41-26(38)35-14-28(4,15-35)17-40-20-7-9-36-21(13-33-23(36)12-20)19-10-18-6-8-34(16-29(30,31)32)25(37)24(18)22(11-19)39-5/h7,9-13H,6,8,14-17H2,1-5H3
• InChIKey: QHZJZKXHVWIDHG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 85.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate (CID 146273350) is tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate is COc1cc(-c2cnc3cc(OCC4(C)CN(C(=O)OC(C)(C)C)C4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2.

What is the InChIKey of tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate?

The InChIKey is QHZJZKXHVWIDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O5/c1-27(2,3)41-26(38)35-14-28(4,15-35)17-40-20-7-9-36-21(13-33-23(36)12-20)19-10-18-6-8-34(16-29(30,31)32)25(37)24(18)22(11-19)39-5/h7,9-13H,6,8,14-17H2,1-5H3.

What are the key properties of tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate?

tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate has a molecular weight of 574.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 146273350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).