6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione

C27H26N4O6 — CID 163087110

About 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 163087110) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 163087110
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCc3nnc4ccccn34)C(=O)C12C
• InChI: InChI=1S/C27H26N4O6/c1-13-23(34)21(15(3)32)25-22(24(13)35)27(4)17(37-25)12-16(33)20(26(27)36)14(2)28-10-7-9-19-30-29-18-8-5-6-11-31(18)19/h5-6,8,11-12,28,34-35H,7,9-10H2,1-4H3
• InChIKey: UVUMQVXXVCESLU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 143.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione (CID 163087110) is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCc3nnc4ccccn34)C(=O)C12C.

What is the InChIKey of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is UVUMQVXXVCESLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-13-23(34)21(15(3)32)25-22(24(13)35)27(4)17(37-25)12-16(33)20(26(27)36)14(2)28-10-7-9-19-30-29-18-8-5-6-11-31(18)19/h5-6,8,11-12,28,34-35H,7,9-10H2,1-4H3.

What are the key properties of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione?

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 502.53 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 163087110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).