(5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

C21H24Br3N3O5 — CID 163056680

About (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

(5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (PubChem CID 163056680) has the molecular formula C21H24Br3N3O5 and a molecular weight of 638.15 g/mol. Its IUPAC name is (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
• PubChem CID: 163056680
• Molecular Formula: C21H24Br3N3O5
• Molecular Weight: 638.15 g/mol
• Exact Mass: 634.93
• IUPAC Name: (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
• SMILES: COC1=C(Br)C[C@@]2(CC(C(=O)NCCCOc3ccc(CCN)cc3Br)=NO2)C(O)=C1Br
• InChI: InChI=1S/C21H24Br3N3O5/c1-30-18-14(23)10-21(19(28)17(18)24)11-15(27-32-21)20(29)26-7-2-8-31-16-4-3-12(5-6-25)9-13(16)22/h3-4,9,28H,2,5-8,10-11,25H2,1H3,(H,26,29)/t21-/m1/s1
• InChIKey: DGGXQSBDEJYJIB-OAQYLSRUSA-N
• XLogP: 4.17
• TPSA: 115.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.15
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide?

The IUPAC name of (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (CID 163056680) is (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide.

What is the SMILES notation for (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide?

The canonical SMILES for (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide is COC1=C(Br)C[C@@]2(CC(C(=O)NCCCOc3ccc(CCN)cc3Br)=NO2)C(O)=C1Br.

What is the InChIKey of (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide?

The InChIKey is DGGXQSBDEJYJIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24Br3N3O5/c1-30-18-14(23)10-21(19(28)17(18)24)11-15(27-32-21)20(29)26-7-2-8-31-16-4-3-12(5-6-25)9-13(16)22/h3-4,9,28H,2,5-8,10-11,25H2,1H3,(H,26,29)/t21-/m1/s1.

What are the key properties of (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide?

(5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide has a molecular weight of 638.15 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide is sourced from PubChem (CID 163056680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).