N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C31H31N3O8 — CID 163090662

About N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 163090662) has the molecular formula C31H31N3O8 and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
• PubChem CID: 163090662
• Molecular Formula: C31H31N3O8
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)C3CC(=O)N(c4ccccc4)C3)C(=O)C12C
• InChI: InChI=1S/C31H31N3O8/c1-15-26(38)24(17(3)35)28-25(27(15)39)31(4)21(42-28)13-20(36)23(29(31)40)16(2)32-10-11-33-30(41)18-12-22(37)34(14-18)19-8-6-5-7-9-19/h5-9,13,18,32,38-39H,10-12,14H2,1-4H3,(H,33,41)
• InChIKey: ZJHKCDMAIUPCDN-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?

The IUPAC name of N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 163090662) is N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)C3CC(=O)N(c4ccccc4)C3)C(=O)C12C.

What is the InChIKey of N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?

The InChIKey is ZJHKCDMAIUPCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O8/c1-15-26(38)24(17(3)35)28-25(27(15)39)31(4)21(42-28)13-20(36)23(29(31)40)16(2)32-10-11-33-30(41)18-12-22(37)34(14-18)19-8-6-5-7-9-19/h5-9,13,18,32,38-39H,10-12,14H2,1-4H3,(H,33,41).

What are the key properties of N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?

N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163090662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).