7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H28N2O8 — CID 54722711

About 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722711) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722711
• Molecular Formula: C28H28N2O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.18
• IUPAC Name: 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)CC4CC2C3)cc1
• InChI: InChI=1S/C28H28N2O8/c1-30(2)18-11-16(12-4-6-15(38-3)7-5-12)23(32)21-17(18)9-13-8-14-10-19(31)22(27(29)36)26(35)28(14,37)25(34)20(13)24(21)33/h4-7,11,13-14,32-33,35,37H,8-10H2,1-3H3,(H2,29,36)
• InChIKey: UIRMDWODDXFTHY-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722711) is 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)CC4CC2C3)cc1.

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

The InChIKey is UIRMDWODDXFTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-30(2)18-11-16(12-4-6-15(38-3)7-5-12)23(32)21-17(18)9-13-8-14-10-19(31)22(27(29)36)26(35)28(14,37)25(34)20(13)24(21)33/h4-7,11,13-14,32-33,35,37H,8-10H2,1-3H3,(H2,29,36).

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

7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 2.17, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).