(4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

C21H21N3O8 — CID 59603277

About (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

(4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 59603277) has the molecular formula C21H21N3O8 and a molecular weight of 443.41 g/mol. Its IUPAC name is (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 59603277
• Molecular Formula: C21H21N3O8
• Molecular Weight: 443.41 g/mol
• Exact Mass: 443.13
• IUPAC Name: (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)c1ccc(O)c2c1CC1CC3/C(=N/O)C(O)=C(C(N)=O)C(=O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C21H21N3O8/c1-24(2)10-3-4-11(25)13-8(10)5-7-6-9-15(23-32)17(27)14(20(22)30)19(29)21(9,31)18(28)12(7)16(13)26/h3-4,7,9,25-27,31-32H,5-6H2,1-2H3,(H2,22,30)/b23-15-
• InChIKey: IGWWNKBLSDBMSC-HAHDFKILSA-N
• XLogP: -0.07
• TPSA: 193.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.41
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 59603277) is (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide is CN(C)c1ccc(O)c2c1CC1CC3/C(=N/O)C(O)=C(C(N)=O)C(=O)C3(O)C(=O)C1=C2O.

What is the InChIKey of (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is IGWWNKBLSDBMSC-HAHDFKILSA-N. The full InChI is InChI=1S/C21H21N3O8/c1-24(2)10-3-4-11(25)13-8(10)5-7-6-9-15(23-32)17(27)14(20(22)30)19(29)21(9,31)18(28)12(7)16(13)26/h3-4,7,9,25-27,31-32H,5-6H2,1-2H3,(H2,22,30)/b23-15-.

What are the key properties of (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

(4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 443.41 g/mol, XLogP of -0.07, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 59603277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).