tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

C32H41FN4O5 — CID 170018700

About tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 170018700) has the molecular formula C32H41FN4O5 and a molecular weight of 580.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• PubChem CID: 170018700
• Molecular Formula: C32H41FN4O5
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.31
• IUPAC Name: tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• SMILES: CCc1c(F)n(C)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)C(C)(C)O)CC4)cc12
• InChI: InChI=1S/C32H41FN4O5/c1-8-22-24-15-21(16-34-28(24)35(7)27(22)33)20-13-19-9-10-36(29(38)32(5,6)40)17-25(19)23(14-20)26-18-41-12-11-37(26)30(39)42-31(2,3)4/h13-16,26,40H,8-12,17-18H2,1-7H3/t26-/m0/s1
• InChIKey: ZPOSBTFZWMIAHX-SANMLTNESA-N
• XLogP: 4.91
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 170018700) is tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is CCc1c(F)n(C)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)C(C)(C)O)CC4)cc12.

What is the InChIKey of tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The InChIKey is ZPOSBTFZWMIAHX-SANMLTNESA-N. The full InChI is InChI=1S/C32H41FN4O5/c1-8-22-24-15-21(16-34-28(24)35(7)27(22)33)20-13-19-9-10-36(29(38)32(5,6)40)17-25(19)23(14-20)26-18-41-12-11-37(26)30(39)42-31(2,3)4/h13-16,26,40H,8-12,17-18H2,1-7H3/t26-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 580.70 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 170018700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).