4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H36N2O7Si — CID 54680972

About 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54680972) has the molecular formula C27H36N2O7Si and a molecular weight of 528.68 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54680972
• Molecular Formula: C27H36N2O7Si
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.23
• IUPAC Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(CC[Si](C)(C)C)c4CC3CC2C(N(C)C)C1=O
• InChI: InChI=1S/C27H36N2O7Si/c1-28-26(35)20-23(32)21(29(2)3)16-12-14-11-15-13(9-10-37(4,5)6)7-8-17(30)19(15)22(31)18(14)24(33)27(16,36)25(20)34/h7-8,14,16,21,30-31,34,36H,9-12H2,1-6H3,(H,28,35)
• InChIKey: BNDNHFLSKWREMU-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 147.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54680972) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(CC[Si](C)(C)C)c4CC3CC2C(N(C)C)C1=O.

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

The InChIKey is BNDNHFLSKWREMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O7Si/c1-28-26(35)20-23(32)21(29(2)3)16-12-14-11-15-13(9-10-37(4,5)6)7-8-17(30)19(15)22(31)18(14)24(33)27(16,36)25(20)34/h7-8,14,16,21,30-31,34,36H,9-12H2,1-6H3,(H,28,35).

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

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 2.11, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-7-(2-trimethylsilylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54680972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).