(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H36F3N3O7 — CID 123651712

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123651712) has the molecular formula C30H36F3N3O7 and a molecular weight of 607.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123651712
• Molecular Formula: C30H36F3N3O7
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.25
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN5CCCC(C)(C)C5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H36F3N3O7/c1-28(2)6-5-7-36(12-28)11-14-10-17(37)19-15(21(14)30(31,32)33)8-13-9-16-22(35(3)4)24(39)20(27(34)42)26(41)29(16,43)25(40)18(13)23(19)38/h10,13,16,18,20,22,37,43H,5-9,11-12H2,1-4H3,(H2,34,42)/t13-,16-,18?,20?,22-,29-/m0/s1
• InChIKey: WJOHPBMZALTAKE-BPOHCMLOSA-N
• XLogP: 1.51
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
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 (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123651712) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN5CCCC(C)(C)C5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is WJOHPBMZALTAKE-BPOHCMLOSA-N. The full InChI is InChI=1S/C30H36F3N3O7/c1-28(2)6-5-7-36(12-28)11-14-10-17(37)19-15(21(14)30(31,32)33)8-13-9-16-22(35(3)4)24(39)20(27(34)42)26(41)29(16,43)25(40)18(13)23(19)38/h10,13,16,18,20,22,37,43H,5-9,11-12H2,1-4H3,(H2,34,42)/t13-,16-,18?,20?,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 607.63 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123651712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).