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

C26H29F3N4O7 — CID 123228390

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

4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-piperazin-2-yl-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123228390) has the molecular formula C26H29F3N4O7 and a molecular weight of 566.53 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-piperazin-2-yl-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-piperazin-2-yl-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123228390
• Molecular Formula: C26H29F3N4O7
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.20
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-piperazin-2-yl-7-(trifluoromethyl)-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(C5CNCCN5)c(C(F)(F)F)c4CC3CC12
• InChI: InChI=1S/C26H29F3N4O7/c1-33(2)19-12-6-9-5-11-16(14(34)7-10(18(11)26(27,28)29)13-8-31-3-4-32-13)20(35)15(9)22(37)25(12,40)23(38)17(21(19)36)24(30)39/h7,9,12-13,15,17,19,31-32,34,40H,3-6,8H2,1-2H3,(H2,30,39)
• InChIKey: VDCZPMVONNRVBP-UHFFFAOYSA-N
• XLogP: -0.88
• TPSA: 179.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	5
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-piperazin-2-yl-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-piperazin-2-yl-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123228390) is 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-piperazin-2-yl-7-(trifluoromethyl)-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-piperazin-2-yl-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-piperazin-2-yl-7-(trifluoromethyl)-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(C5CNCCN5)c(C(F)(F)F)c4CC3CC12.

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

The InChIKey is VDCZPMVONNRVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O7/c1-33(2)19-12-6-9-5-11-16(14(34)7-10(18(11)26(27,28)29)13-8-31-3-4-32-13)20(35)15(9)22(37)25(12,40)23(38)17(21(19)36)24(30)39/h7,9,12-13,15,17,19,31-32,34,40H,3-6,8H2,1-2H3,(H2,30,39).

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

4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-piperazin-2-yl-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 566.53 g/mol, XLogP of -0.88, 3 rotatable bonds, 5 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-piperazin-2-yl-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123228390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).