4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H28N2O9 — CID 123634867

About 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123634867) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123634867
• Molecular Formula: C26H28N2O9
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.18
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)C(=O)C(=O)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C26H28N2O9/c1-9(2)19(30)20(31)11-5-6-14(29)16-12(11)7-10-8-13-18(28(3)4)22(33)17(25(27)36)24(35)26(13,37)23(34)15(10)21(16)32/h5-6,9-10,13,15,17-18,29,37H,7-8H2,1-4H3,(H2,27,36)
• InChIKey: FELLADWHCAINHR-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 189.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123634867) is 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)C(=O)C(=O)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FELLADWHCAINHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O9/c1-9(2)19(30)20(31)11-5-6-14(29)16-12(11)7-10-8-13-18(28(3)4)22(33)17(25(27)36)24(35)26(13,37)23(34)15(10)21(16)32/h5-6,9-10,13,15,17-18,29,37H,7-8H2,1-4H3,(H2,27,36).

What are the key properties of 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 512.52 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123634867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).