(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

C29H28N4O7 — CID 125122232

About (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 125122232) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
• PubChem CID: 125122232
• Molecular Formula: C29H28N4O7
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.20
• IUPAC Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
• SMILES: COc1ccc([C@H](N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2ncn(C)n2)cc1
• InChI: InChI=1S/C29H28N4O7/c1-13-24(36)21(15(3)34)26-22(25(13)37)29(4)19(40-26)11-18(35)20(27(29)38)14(2)31-23(28-30-12-33(5)32-28)16-7-9-17(39-6)10-8-16/h7-12,23,31,36-37H,1-6H3/b20-14+/t23-,29-/m0/s1
• InChIKey: GJVMVXFVCYMTFL-YFVREMBTSA-N
• XLogP: 3.08
• TPSA: 152.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (CID 125122232) is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is COc1ccc([C@H](N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2ncn(C)n2)cc1.

What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The InChIKey is GJVMVXFVCYMTFL-YFVREMBTSA-N. The full InChI is InChI=1S/C29H28N4O7/c1-13-24(36)21(15(3)34)26-22(25(13)37)29(4)19(40-26)11-18(35)20(27(29)38)14(2)31-23(28-30-12-33(5)32-28)16-7-9-17(39-6)10-8-16/h7-12,23,31,36-37H,1-6H3/b20-14+/t23-,29-/m0/s1.

What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 544.56 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 125122232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).