N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C47H46N4O10 — CID 91253214

About N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 91253214) has the molecular formula C47H46N4O10 and a molecular weight of 826.90 g/mol. Its IUPAC name is N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 91253214
• Molecular Formula: C47H46N4O10
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.32
• IUPAC Name: N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: C#CCCC(=O)C(C#N)C(=O)Nc1ccc(OCCCCCC(=O)NCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)cc1
• InChI: InChI=1S/C47H46N4O10/c1-2-3-11-40(54)36(29-48)45(57)51-31-14-18-34(19-15-31)59-25-10-6-7-12-43(55)49-23-8-4-5-9-24-50-44(56)30-13-20-35-39(26-30)47(61-46(35)58)37-21-16-32(52)27-41(37)60-42-28-33(53)17-22-38(42)47/h1,13-22,26-28,36,52-53H,3-12,23-25H2,(H,49,55)(H,50,56)(H,51,57)
• InChIKey: MEPOFBLFGVQBFR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 213.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.90
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 91253214) is N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is C#CCCC(=O)C(C#N)C(=O)Nc1ccc(OCCCCCC(=O)NCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)cc1.

What is the InChIKey of N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is MEPOFBLFGVQBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N4O10/c1-2-3-11-40(54)36(29-48)45(57)51-31-14-18-34(19-15-31)59-25-10-6-7-12-43(55)49-23-8-4-5-9-24-50-44(56)30-13-20-35-39(26-30)47(61-46(35)58)37-21-16-32(52)27-41(37)60-42-28-33(53)17-22-38(42)47/h1,13-22,26-28,36,52-53H,3-12,23-25H2,(H,49,55)(H,50,56)(H,51,57).

What are the key properties of N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 826.90 g/mol, XLogP of 6.77, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]hexanoylamino]hexyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 91253214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).