4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H28F3N3O8 — CID 123964956

About 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123964956) has the molecular formula C26H28F3N3O8 and a molecular weight of 567.52 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123964956
• Molecular Formula: C26H28F3N3O8
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.18
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cc(C5CCCN5)c(OC(F)(F)F)c4CC3CC12
• InChI: InChI=1S/C26H28F3N3O8/c1-32(2)18-12-7-9-6-11-16(14(33)8-10(13-4-3-5-31-13)21(11)40-26(27,28)29)19(34)15(9)22(36)25(12,39)23(37)17(20(18)35)24(30)38/h8-9,12-13,15,17-18,31,33,39H,3-7H2,1-2H3,(H2,30,38)
• InChIKey: LLCLDQCYVQOWBW-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 176.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123964956) is 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cc(C5CCCN5)c(OC(F)(F)F)c4CC3CC12.

What is the InChIKey of 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is LLCLDQCYVQOWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O8/c1-32(2)18-12-7-9-6-11-16(14(33)8-10(13-4-3-5-31-13)21(11)40-26(27,28)29)19(34)15(9)22(36)25(12,39)23(37)17(20(18)35)24(30)38/h8-9,12-13,15,17-18,31,33,39H,3-7H2,1-2H3,(H2,30,38).

What are the key properties of 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 567.52 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-pyrrolidin-2-yl-7-(trifluoromethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123964956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).