tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate

C25H31BrN4O3 — CID 155781961

About tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate (PubChem CID 155781961) has the molecular formula C25H31BrN4O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 155781961
• Molecular Formula: C25H31BrN4O3
• Molecular Weight: 515.45 g/mol
• Exact Mass: 514.16
• IUPAC Name: tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate
• SMILES: CC(C)Nc1c(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)no2)cnc2ccc(Br)cc12
• InChI: InChI=1S/C25H31BrN4O3/c1-15(2)28-23-18-12-17(26)6-7-20(18)27-14-19(23)22-13-21(29-33-22)16-8-10-30(11-9-16)24(31)32-25(3,4)5/h6-7,12-16H,8-11H2,1-5H3,(H,27,28)
• InChIKey: YYBYLDKDRSSHOC-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate (CID 155781961) is tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate is CC(C)Nc1c(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)no2)cnc2ccc(Br)cc12.

What is the InChIKey of tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate?

The InChIKey is YYBYLDKDRSSHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O3/c1-15(2)28-23-18-12-17(26)6-7-20(18)27-14-19(23)22-13-21(29-33-22)16-8-10-30(11-9-16)24(31)32-25(3,4)5/h6-7,12-16H,8-11H2,1-5H3,(H,27,28).

What are the key properties of tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate has a molecular weight of 515.45 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155781961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).