4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

C22H26N2O8 — CID 54682081

About 4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 54682081) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54682081
• Molecular Formula: C22H26N2O8
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
• SMILES: CC1c2cccc(O)c2C(=O)C2C1C(O)C1C(N(C)C)C(=O)C(C(N)=O)=C(O)C1(O)C2O
• InChI: InChI=1S/C22H26N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12,14-15,17,19,25,27,29-30,32H,1-3H3,(H2,23,31)
• InChIKey: MEKHECOZPWYBAR-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide (CID 54682081) is 4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide is CC1c2cccc(O)c2C(=O)C2C1C(O)C1C(N(C)C)C(=O)C(C(N)=O)=C(O)C1(O)C2O.

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

The InChIKey is MEKHECOZPWYBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12,14-15,17,19,25,27,29-30,32H,1-3H3,(H2,23,31).

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

4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 446.46 g/mol, XLogP of -1.18, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54682081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).