N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

C21H23Br4N3O6 — CID 162863570

About N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (PubChem CID 162863570) has the molecular formula C21H23Br4N3O6 and a molecular weight of 733.05 g/mol. Its IUPAC name is N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• PubChem CID: 162863570
• Molecular Formula: C21H23Br4N3O6
• Molecular Weight: 733.05 g/mol
• Exact Mass: 728.83
• IUPAC Name: N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• SMILES: COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C(O)CN)cc1Br)=NO2
• InChI: InChI=1S/C21H23Br4N3O6/c1-32-18-13(24)7-21(19(30)16(18)25)8-14(28-34-21)20(31)27-3-2-4-33-17-11(22)5-10(6-12(17)23)15(29)9-26/h5-7,15,19,29-30H,2-4,8-9,26H2,1H3,(H,27,31)
• InChIKey: CWJUOJHXUHATKG-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 135.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.05
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The IUPAC name of N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (CID 162863570) is N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

What is the SMILES notation for N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The canonical SMILES for N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C(O)CN)cc1Br)=NO2.

What is the InChIKey of N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The InChIKey is CWJUOJHXUHATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br4N3O6/c1-32-18-13(24)7-21(19(30)16(18)25)8-14(28-34-21)20(31)27-3-2-4-33-17-11(22)5-10(6-12(17)23)15(29)9-26/h5-7,15,19,29-30H,2-4,8-9,26H2,1H3,(H,27,31).

What are the key properties of N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide has a molecular weight of 733.05 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 162863570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).