6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C30H28N2O9 — CID 91115409

About 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91115409) has the molecular formula C30H28N2O9 and a molecular weight of 560.56 g/mol. Its IUPAC name is 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 91115409
• Molecular Formula: C30H28N2O9
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.18
• IUPAC Name: 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)c1ccc(C=C2c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4C(O)C23)cc1
• InChI: InChI=1S/C30H28N2O9/c1-12(33)14-9-7-13(8-10-14)11-16-15-5-4-6-17(34)18(15)24(35)20-19(16)25(36)22-23(32(2)3)26(37)21(29(31)40)28(39)30(22,41)27(20)38/h4-11,19-23,25,34,36,41H,1-3H3,(H2,31,40)
• InChIKey: ZDFQURAGCBXRIJ-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 192.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91115409) is 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)c1ccc(C=C2c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4C(O)C23)cc1.

What is the InChIKey of 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZDFQURAGCBXRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O9/c1-12(33)14-9-7-13(8-10-14)11-16-15-5-4-6-17(34)18(15)24(35)20-19(16)25(36)22-23(32(2)3)26(37)21(29(31)40)28(39)30(22,41)27(20)38/h4-11,19-23,25,34,36,41H,1-3H3,(H2,31,40).

What are the key properties of 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91115409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).