(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H25N3O6 — CID 143709457

About (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 143709457) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 143709457
• Molecular Formula: C22H25N3O6
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.17
• IUPAC Name: (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)=C(O)C[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(C)c(O)c4C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C22H25N3O6/c1-8-4-12(25(2)3)11-6-9-5-10-7-13(26)16(21(24)30)19(23)22(10,31)20(29)14(9)18(28)15(11)17(8)27/h4,9-10,23,26-28,31H,5-7H2,1-3H3,(H2,24,30)/b23-19+/t9-,10+,22-/m1/s1
• InChIKey: CQDIFPYNWYHIBY-OALBHOIHSA-N
• XLogP: 1.25
• TPSA: 168.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	1.25
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 (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 143709457) is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)C[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(C)c(O)c4C(O)=C3C(=O)[C@]12O.

What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is CQDIFPYNWYHIBY-OALBHOIHSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-8-4-12(25(2)3)11-6-9-5-10-7-13(26)16(21(24)30)19(23)22(10,31)20(29)14(9)18(28)15(11)17(8)27/h4,9-10,23,26-28,31H,5-7H2,1-3H3,(H2,24,30)/b23-19+/t9-,10+,22-/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 1.25, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 143709457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).