(4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride

C27H34Cl3FN4O8 — CID 159685007

About (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride

(4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride (PubChem CID 159685007) has the molecular formula C27H34Cl3FN4O8 and a molecular weight of 667.95 g/mol. Its IUPAC name is (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride.

Molecular Properties

• Compound Name: (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride
• PubChem CID: 159685007
• Molecular Formula: C27H34Cl3FN4O8
• Molecular Weight: 667.95 g/mol
• Exact Mass: 666.14
• IUPAC Name: (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)cc(F)c4CC3CC12.Cl.Cl.O=C(Cl)CN1CCCC1
• InChI: InChI=1S/C21H22FN3O7.C6H10ClNO.2ClH/c1-25(2)14-8-4-6-3-7-9(22)5-10(23)15(26)12(7)16(27)11(6)18(29)21(8,32)19(30)13(17(14)28)20(24)31;7-6(9)5-8-3-1-2-4-8;;/h5-6,8,14,26-27,30,32H,3-4,23H2,1-2H3,(H2,24,31);1-5H2;2*1H/t6?,8?,14-,21-;;;/m0.../s1
• InChIKey: PLJFOKCUSPEESI-SIDVGBQRSA-N
• XLogP: 1.38
• TPSA: 207.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.95
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride?

The IUPAC name of (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride (CID 159685007) is (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride.

What is the SMILES notation for (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride?

The canonical SMILES for (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)cc(F)c4CC3CC12.Cl.Cl.O=C(Cl)CN1CCCC1.

What is the InChIKey of (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride?

The InChIKey is PLJFOKCUSPEESI-SIDVGBQRSA-N. The full InChI is InChI=1S/C21H22FN3O7.C6H10ClNO.2ClH/c1-25(2)14-8-4-6-3-7-9(22)5-10(23)15(26)12(7)16(27)11(6)18(29)21(8,32)19(30)13(17(14)28)20(24)31;7-6(9)5-8-3-1-2-4-8;;/h5-6,8,14,26-27,30,32H,3-4,23H2,1-2H3,(H2,24,31);1-5H2;2*1H/t6?,8?,14-,21-;;;/m0.../s1.

What are the key properties of (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride?

(4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride has a molecular weight of 667.95 g/mol, XLogP of 1.38, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride is sourced from PubChem (CID 159685007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).