(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione

C29H30N4O6 — CID 110206584

About (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 110206584) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 110206584
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCc3nnc4ccccn34)C(=O)[C@@]12C
• InChI: InChI=1S/C29H30N4O6/c1-15-25(36)23(17(3)34)27-24(26(15)37)29(4)19(39-27)14-18(35)22(28(29)38)16(2)30-12-8-5-6-10-20-31-32-21-11-7-9-13-33(20)21/h7,9,11,13-14,30,36-37H,5-6,8,10,12H2,1-4H3/b22-16+/t29-/m0/s1
• InChIKey: NLSZZIPPWFRRQB-JROZDVGBSA-N
• XLogP: 3.61
• TPSA: 143.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.61
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 (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione (CID 110206584) is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCc3nnc4ccccn34)C(=O)[C@@]12C.

What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is NLSZZIPPWFRRQB-JROZDVGBSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-15-25(36)23(17(3)34)27-24(26(15)37)29(4)19(39-27)14-18(35)22(28(29)38)16(2)30-12-8-5-6-10-20-31-32-21-11-7-9-13-33(20)21/h7,9,11,13-14,30,36-37H,5-6,8,10,12H2,1-4H3/b22-16+/t29-/m0/s1.

What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione?

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 530.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 110206584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).