tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate

C32H38N6O7 — CID 66877259

About tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate (PubChem CID 66877259) has the molecular formula C32H38N6O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 66877259
• Molecular Formula: C32H38N6O7
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.28
• IUPAC Name: tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
• SMILES: COc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H38N6O7/c1-31(2,3)26-16-27(37-45-26)36-29(39)35-19-9-8-10-20(13-19)43-28-22-14-24(41-7)25(15-23(22)33-18-34-28)42-21-11-12-38(17-21)30(40)44-32(4,5)6/h8-10,13-16,18,21H,11-12,17H2,1-7H3,(H2,35,36,37,39)/t21-/m1/s1
• InChIKey: XNCNIJVAJRMGKB-OAQYLSRUSA-N
• XLogP: 6.75
• TPSA: 150.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate (CID 66877259) is tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate is COc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is XNCNIJVAJRMGKB-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H38N6O7/c1-31(2,3)26-16-27(37-45-26)36-29(39)35-19-9-8-10-20(13-19)43-28-22-14-24(41-7)25(15-23(22)33-18-34-28)42-21-11-12-38(17-21)30(40)44-32(4,5)6/h8-10,13-16,18,21H,11-12,17H2,1-7H3,(H2,35,36,37,39)/t21-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 618.69 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66877259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).