(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H35F3N4O8 — CID 91245848

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91245848) has the molecular formula C30H35F3N4O8 and a molecular weight of 636.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91245848
• Molecular Formula: C30H35F3N4O8
• Molecular Weight: 636.62 g/mol
• Exact Mass: 636.24
• IUPAC Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(C(=O)N2CCC(C(F)(F)F)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C30H35F3N4O8/c1-35(2)17-11-15(28(44)37-7-5-13(6-8-37)30(31,32)33)22(38)19-14(17)9-12-10-16-21(36(3)4)24(40)20(27(34)43)26(42)29(16,45)25(41)18(12)23(19)39/h11-13,16,18,20-21,38,45H,5-10H2,1-4H3,(H2,34,43)/t12-,16-,18?,20?,21-,29-/m0/s1
• InChIKey: XRWFUKGDYAEBRP-USNOAEIESA-N
• XLogP: 0.35
• TPSA: 178.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.62
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
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 (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91245848) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(C(=O)N2CCC(C(F)(F)F)CC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XRWFUKGDYAEBRP-USNOAEIESA-N. The full InChI is InChI=1S/C30H35F3N4O8/c1-35(2)17-11-15(28(44)37-7-5-13(6-8-37)30(31,32)33)22(38)19-14(17)9-12-10-16-21(36(3)4)24(40)20(27(34)43)26(42)29(16,45)25(41)18(12)23(19)39/h11-13,16,18,20-21,38,45H,5-10H2,1-4H3,(H2,34,43)/t12-,16-,18?,20?,21-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 636.62 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[4-(trifluoromethyl)piperidine-1-carbonyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91245848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).