4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H34F3N3O7 — CID 123396523

About 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123396523) has the molecular formula C32H34F3N3O7 and a molecular weight of 629.63 g/mol. Its IUPAC name is 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123396523
• Molecular Formula: C32H34F3N3O7
• Molecular Weight: 629.63 g/mol
• Exact Mass: 629.23
• IUPAC Name: 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCc1ccc(CNCC(F)(F)F)cc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C32H34F3N3O7/c1-4-15-6-5-14(12-37-13-31(33,34)35)9-18(15)17-7-8-21(39)23-19(17)10-16-11-20-25(38(2)3)27(41)24(30(36)44)29(43)32(20,45)28(42)22(16)26(23)40/h5-9,16,20,22,24-25,37,39,45H,4,10-13H2,1-3H3,(H2,36,44)
• InChIKey: QWOQMLGRKOCJJJ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123396523) is 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCc1ccc(CNCC(F)(F)F)cc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is QWOQMLGRKOCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O7/c1-4-15-6-5-14(12-37-13-31(33,34)35)9-18(15)17-7-8-21(39)23-19(17)10-16-11-20-25(38(2)3)27(41)24(30(36)44)29(43)32(20,45)28(42)22(16)26(23)40/h5-9,16,20,22,24-25,37,39,45H,4,10-13H2,1-3H3,(H2,36,44).

What are the key properties of 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 629.63 g/mol, XLogP of 1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123396523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).