7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

C37H53Br4N3O6 — CID 163114692

About 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (PubChem CID 163114692) has the molecular formula C37H53Br4N3O6 and a molecular weight of 955.46 g/mol. Its IUPAC name is 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

Molecular Properties

• Compound Name: 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• PubChem CID: 163114692
• Molecular Formula: C37H53Br4N3O6
• Molecular Weight: 955.46 g/mol
• Exact Mass: 951.07
• IUPAC Name: 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-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)NCCc1cc(Br)c(OCCCN(C)C(=O)CCCCCCCCCCCC(C)C)c(Br)c1)=NO2
• InChI: InChI=1S/C37H53Br4N3O6/c1-25(2)15-12-10-8-6-5-7-9-11-13-16-31(45)44(3)19-14-20-49-33-27(38)21-26(22-28(33)39)17-18-42-36(47)30-24-37(50-43-30)23-29(40)34(48-4)32(41)35(37)46/h21-23,25,35,46H,5-20,24H2,1-4H3,(H,42,47)
• InChIKey: VZWMVWIFXJRXCS-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.46
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
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 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The IUPAC name of 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (CID 163114692) is 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

What is the SMILES notation for 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The canonical SMILES for 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-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)NCCc1cc(Br)c(OCCCN(C)C(=O)CCCCCCCCCCCC(C)C)c(Br)c1)=NO2.

What is the InChIKey of 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The InChIKey is VZWMVWIFXJRXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53Br4N3O6/c1-25(2)15-12-10-8-6-5-7-9-11-13-16-31(45)44(3)19-14-20-49-33-27(38)21-26(22-28(33)39)17-18-42-36(47)30-24-37(50-43-30)23-29(40)34(48-4)32(41)35(37)46/h21-23,25,35,46H,5-20,24H2,1-4H3,(H,42,47).

What are the key properties of 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide has a molecular weight of 955.46 g/mol, XLogP of 9.47, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-[methyl(13-methyltetradecanoyl)amino]propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 163114692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).