9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C31H36N4O7 — CID 123245613

About 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 123245613) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 123245613
• Molecular Formula: C31H36N4O7
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.26
• IUPAC Name: 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CC(=O)Nc1cccc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)C4(O)CC(C(N)=O)C(=O)C(N(C)C)C4CC2C3)c1
• InChI: InChI=1S/C31H36N4O7/c1-14(36)33-17-8-6-7-15(9-17)18-12-22(34(2)3)19-10-16-11-21-25(35(4)5)27(38)20(30(32)41)13-31(21,42)29(40)23(16)28(39)24(19)26(18)37/h6-9,12,16,20-21,23,25,37,42H,10-11,13H2,1-5H3,(H2,32,41)(H,33,36)
• InChIKey: UZJPLCJBQOELSY-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 123245613) is 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CC(=O)Nc1cccc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)C4(O)CC(C(N)=O)C(=O)C(N(C)C)C4CC2C3)c1.

What is the InChIKey of 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is UZJPLCJBQOELSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-14(36)33-17-8-6-7-15(9-17)18-12-22(34(2)3)19-10-16-11-21-25(35(4)5)27(38)20(30(32)41)13-31(21,42)29(40)23(16)28(39)24(19)26(18)37/h6-9,12,16,20-21,23,25,37,42H,10-11,13H2,1-5H3,(H2,32,41)(H,33,36).

What are the key properties of 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 576.65 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 123245613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).