tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate

C27H32BrN5O5 — CID 22270179

About tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate (PubChem CID 22270179) has the molecular formula C27H32BrN5O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
• PubChem CID: 22270179
• Molecular Formula: C27H32BrN5O5
• Molecular Weight: 586.49 g/mol
• Exact Mass: 585.16
• IUPAC Name: tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C27H32BrN5O5/c1-27(2,3)38-26(34)32-11-9-18(10-12-32)6-5-13-37-24-16-22-21(15-23(24)33(35)36)25(30-17-29-22)31-20-8-4-7-19(28)14-20/h4,7-8,14-18H,5-6,9-13H2,1-3H3,(H,29,30,31)
• InChIKey: PGZUJIZSHJFJIZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 119.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate (CID 22270179) is tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2[N+](=O)[O-])CC1.

What is the InChIKey of tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate?

The InChIKey is PGZUJIZSHJFJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O5/c1-27(2,3)38-26(34)32-11-9-18(10-12-32)6-5-13-37-24-16-22-21(15-23(24)33(35)36)25(30-17-29-22)31-20-8-4-7-19(28)14-20/h4,7-8,14-18H,5-6,9-13H2,1-3H3,(H,29,30,31).

What are the key properties of tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate has a molecular weight of 586.49 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 22270179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).