9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

C29H29N3O7 — CID 123974067

About 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 123974067) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
• PubChem CID: 123974067
• Molecular Formula: C29H29N3O7
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.20
• IUPAC Name: 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)Nc1cccc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)C4C(=O)C(C(N)=O)C(=O)CC4CC2C3)c1
• InChI: InChI=1S/C29H29N3O7/c1-12(33)31-16-6-4-5-13(8-16)17-11-19(32(2)3)18-9-14-7-15-10-20(34)24(29(30)39)28(38)22(15)26(36)21(14)27(37)23(18)25(17)35/h4-6,8,11,14-15,21-22,24,35H,7,9-10H2,1-3H3,(H2,30,39)(H,31,33)
• InChIKey: VILYGRVUTPEKBU-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 163.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (CID 123974067) is 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is CC(=O)Nc1cccc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)C4C(=O)C(C(N)=O)C(=O)CC4CC2C3)c1.

What is the InChIKey of 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

The InChIKey is VILYGRVUTPEKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O7/c1-12(33)31-16-6-4-5-13(8-16)17-11-19(32(2)3)18-9-14-7-15-10-20(34)24(29(30)39)28(38)22(15)26(36)21(14)27(37)23(18)25(17)35/h4-6,8,11,14-15,21-22,24,35H,7,9-10H2,1-3H3,(H2,30,39)(H,31,33).

What are the key properties of 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?

9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 531.57 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 123974067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).