7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H23IN2O8 — CID 54719194

About 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54719194) has the molecular formula C23H23IN2O8 and a molecular weight of 582.35 g/mol. Its IUPAC name is 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54719194
• Molecular Formula: C23H23IN2O8
• Molecular Weight: 582.35 g/mol
• Exact Mass: 582.05
• IUPAC Name: 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)c1cc(I)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C23H23IN2O8/c1-7(27)9-6-12(24)17(28)14-10(9)4-8-5-11-16(26(2)3)19(30)15(22(25)33)21(32)23(11,34)20(31)13(8)18(14)29/h6,8,11,16,28-29,32,34H,4-5H2,1-3H3,(H2,25,33)
• InChIKey: CGCGETUZJJAHKR-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 178.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.35
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54719194) is 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)c1cc(I)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is CGCGETUZJJAHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN2O8/c1-7(27)9-6-12(24)17(28)14-10(9)4-8-5-11-16(26(2)3)19(30)15(22(25)33)21(32)23(11,34)20(31)13(8)18(14)29/h6,8,11,16,28-29,32,34H,4-5H2,1-3H3,(H2,25,33).

What are the key properties of 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 582.35 g/mol, XLogP of 0.77, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54719194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).