4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole

C25H31BrN4O4S — CID 149282430

About 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole

4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole (PubChem CID 149282430) has the molecular formula C25H31BrN4O4S and a molecular weight of 563.52 g/mol. Its IUPAC name is 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole
• PubChem CID: 149282430
• Molecular Formula: C25H31BrN4O4S
• Molecular Weight: 563.52 g/mol
• Exact Mass: 562.12
• IUPAC Name: 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole
• SMILES: CCOc1ncc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cc4noc(C(C)(C)C)c4Br)cc3C2)cn1
• InChI: InChI=1S/C25H31BrN4O4S/c1-6-33-24-27-12-19(13-28-24)16(2)30-10-9-17-7-8-20(11-18(17)14-30)35(31,32)15-21-22(26)23(34-29-21)25(3,4)5/h7-8,11-13,16H,6,9-10,14-15H2,1-5H3/t16-/m1/s1
• InChIKey: XTFHUMWYBWRORA-MRXNPFEDSA-N
• XLogP: 5.02
• TPSA: 98.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole?

The IUPAC name of 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole (CID 149282430) is 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole.

What is the SMILES notation for 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole?

The canonical SMILES for 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole is CCOc1ncc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cc4noc(C(C)(C)C)c4Br)cc3C2)cn1.

What is the InChIKey of 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole?

The InChIKey is XTFHUMWYBWRORA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31BrN4O4S/c1-6-33-24-27-12-19(13-28-24)16(2)30-10-9-17-7-8-20(11-18(17)14-30)35(31,32)15-21-22(26)23(34-29-21)25(3,4)5/h7-8,11-13,16H,6,9-10,14-15H2,1-5H3/t16-/m1/s1.

What are the key properties of 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole?

4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole has a molecular weight of 563.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 149282430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).