4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C30H32N2O6 — CID 123390259

About 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 123390259) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 123390259
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: Cc1ccc(/C=C/c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)CC4(O)C(=O)C2C3=O)cc1
• InChI: InChI=1S/C30H32N2O6/c1-15-4-6-16(7-5-15)8-9-17-10-11-22(33)24-19(17)12-18-13-21-25(32(2)3)26(34)20(29(31)37)14-30(21,38)28(36)23(18)27(24)35/h4-11,18,20-21,23,25,33,38H,12-14H2,1-3H3,(H2,31,37)/b9-8+
• InChIKey: ZLDRHQVWWQYOMD-CMDGGOBGSA-N
• XLogP: 2.17
• TPSA: 138.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 123390259) is 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is Cc1ccc(/C=C/c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)CC4(O)C(=O)C2C3=O)cc1.

What is the InChIKey of 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is ZLDRHQVWWQYOMD-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-15-4-6-16(7-5-15)8-9-17-10-11-22(33)24-19(17)12-18-13-21-25(32(2)3)26(34)20(29(31)37)14-30(21,38)28(36)23(18)27(24)35/h4-11,18,20-21,23,25,33,38H,12-14H2,1-3H3,(H2,31,37)/b9-8+.

What are the key properties of 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 123390259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).