tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate

C28H33N5O6 — CID 70874289

About tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate (PubChem CID 70874289) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 70874289
• Molecular Formula: C28H33N5O6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(OCC4CCn5cc([N+](=O)[O-])nc5O4)cc3)cc2)CC1
• InChI: InChI=1S/C28H33N5O6/c1-28(2,3)39-27(34)31-16-14-30(15-17-31)22-8-4-20(5-9-22)21-6-10-23(11-7-21)37-19-24-12-13-32-18-25(33(35)36)29-26(32)38-24/h4-11,18,24H,12-17,19H2,1-3H3
• InChIKey: LAQPGFITYMFUNB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 112.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate (CID 70874289) is tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(OCC4CCn5cc([N+](=O)[O-])nc5O4)cc3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate?

The InChIKey is LAQPGFITYMFUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-28(2,3)39-27(34)31-16-14-30(15-17-31)22-8-4-20(5-9-22)21-6-10-23(11-7-21)37-19-24-12-13-32-18-25(33(35)36)29-26(32)38-24/h4-11,18,24H,12-17,19H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70874289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).