9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C24H25N3O8 — CID 54725931

About 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 54725931) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 54725931
• Molecular Formula: C24H25N3O8
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.16
• IUPAC Name: 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)Nc1ccc2c(C)c3c(c(O)c2c1O)C(=O)C1(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C1C3
• InChI: InChI=1S/C24H25N3O8/c1-8-10-5-6-13(26-9(2)28)18(29)14(10)19(30)15-11(8)7-12-17(27(3)4)20(31)16(23(25)34)22(33)24(12,35)21(15)32/h5-6,12,17,29-30,33,35H,7H2,1-4H3,(H2,25,34)(H,26,28)
• InChIKey: HBVHABXJJFVFDO-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 54725931) is 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is CC(=O)Nc1ccc2c(C)c3c(c(O)c2c1O)C(=O)C1(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C1C3.

What is the InChIKey of 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is HBVHABXJJFVFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-8-10-5-6-13(26-9(2)28)18(29)14(10)19(30)15-11(8)7-12-17(27(3)4)20(31)16(23(25)34)22(33)24(12,35)21(15)32/h5-6,12,17,29-30,33,35H,7H2,1-4H3,(H2,25,34)(H,26,28).

What are the key properties of 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 0.41, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54725931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).