7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

C37H53Br4N3O7 — CID 78074172

About 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide (PubChem CID 78074172) has the molecular formula C37H53Br4N3O7 and a molecular weight of 971.46 g/mol. Its IUPAC name is 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide.

Molecular Properties

• Compound Name: 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• PubChem CID: 78074172
• Molecular Formula: C37H53Br4N3O7
• Molecular Weight: 971.46 g/mol
• Exact Mass: 967.06
• IUPAC Name: 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• SMILES: COC1=C(Br)CC2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC(=O)CCCCCCCCCCCCC(C)C)cc1Br)C2O
• InChI: InChI=1S/C37H53Br4N3O7/c1-25(2)15-12-10-8-6-4-5-7-9-11-13-16-31(45)42-19-17-26-21-27(38)34(28(39)22-26)49-20-14-18-43-36(47)32-35(46)37(51-44-32)23-29(40)33(48-3)30(41)24-50-37/h21-22,24-25,35,46H,4-20,23H2,1-3H3,(H,42,45)(H,43,47)
• InChIKey: FULHUJNOWYYQIB-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 127.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.46
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	3
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 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

The IUPAC name of 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide (CID 78074172) is 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide.

What is the SMILES notation for 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

The canonical SMILES for 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide is COC1=C(Br)CC2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC(=O)CCCCCCCCCCCCC(C)C)cc1Br)C2O.

What is the InChIKey of 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

The InChIKey is FULHUJNOWYYQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53Br4N3O7/c1-25(2)15-12-10-8-6-4-5-7-9-11-13-16-31(45)42-19-17-26-21-27(38)34(28(39)22-26)49-20-14-18-43-36(47)32-35(46)37(51-44-32)23-29(40)33(48-3)30(41)24-50-37/h21-22,24-25,35,46H,4-20,23H2,1-3H3,(H,42,45)(H,43,47).

What are the key properties of 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide has a molecular weight of 971.46 g/mol, XLogP of 9.45, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(14-methylpentadecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 78074172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).