(5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C28H35F3N4O5 — CID 138509381

About (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 138509381) has the molecular formula C28H35F3N4O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 138509381
• Molecular Formula: C28H35F3N4O5
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.26
• IUPAC Name: (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)=C(O)C(N(CC)CC)C2C[C@@H]3Cc4c(c(O)cc(C(N)CCC)c4C(F)(F)F)C(O)=C3C(=O)C12
• InChI: InChI=1S/C28H35F3N4O5/c1-4-7-15(32)12-10-16(36)18-13(21(12)28(29,30)31)8-11-9-14-19(25(38)17(11)24(18)37)22(33)20(27(34)40)26(39)23(14)35(5-2)6-3/h10-11,14-15,19,23,33,36-37,39H,4-9,32H2,1-3H3,(H2,34,40)/b33-22-/t11-,14?,15?,19?,23?/m0/s1
• InChIKey: FUUQNOSWJBJFEF-TYGIGERYSA-N
• XLogP: 3.90
• TPSA: 173.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 138509381) is (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)C(N(CC)CC)C2C[C@@H]3Cc4c(c(O)cc(C(N)CCC)c4C(F)(F)F)C(O)=C3C(=O)C12.

What is the InChIKey of (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is FUUQNOSWJBJFEF-TYGIGERYSA-N. The full InChI is InChI=1S/C28H35F3N4O5/c1-4-7-15(32)12-10-16(36)18-13(21(12)28(29,30)31)8-11-9-14-19(25(38)17(11)24(18)37)22(33)20(27(34)40)26(39)23(14)35(5-2)6-3/h10-11,14-15,19,23,33,36-37,39H,4-9,32H2,1-3H3,(H2,34,40)/b33-22-/t11-,14?,15?,19?,23?/m0/s1.

What are the key properties of (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

(5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 3.90, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 138509381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).