tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate

C33H36N4O4 — CID 123705666

About tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate (PubChem CID 123705666) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 123705666
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CCCCC#N)C(=O)CO4)cc2)CCC1
• InChI: InChI=1S/C33H36N4O4/c1-32(2,3)41-31(39)36-33(17-10-18-33)25-15-13-24(14-16-25)29-26(23-11-6-4-7-12-23)21-27-30(35-29)40-22-28(38)37(27)20-9-5-8-19-34/h4,6-7,11-16,21H,5,8-10,17-18,20,22H2,1-3H3,(H,36,39)
• InChIKey: JERNHNMIQQDKIS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate (CID 123705666) is tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CCCCC#N)C(=O)CO4)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is JERNHNMIQQDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-32(2,3)41-31(39)36-33(17-10-18-33)25-15-13-24(14-16-25)29-26(23-11-6-4-7-12-23)21-27-30(35-29)40-22-28(38)37(27)20-9-5-8-19-34/h4,6-7,11-16,21H,5,8-10,17-18,20,22H2,1-3H3,(H,36,39).

What are the key properties of tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 552.68 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 123705666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).