4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C30H34N2O8 — CID 23525309

About 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 23525309) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 23525309
• Molecular Formula: C30H34N2O8
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.23
• IUPAC Name: 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: COc1cccc(CCc2ccc(O)c3c2CC2CC4C(N(C)C)C(O)C(C(N)=O)C(=O)C4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C30H34N2O8/c1-32(2)24-19-13-16-12-18-15(8-7-14-5-4-6-17(11-14)40-3)9-10-20(33)22(18)25(34)21(16)27(36)30(19,39)28(37)23(26(24)35)29(31)38/h4-6,9-11,16,19,23-24,26,33-35,39H,7-8,12-13H2,1-3H3,(H2,31,38)
• InChIKey: DMEUPTDMJYIGCN-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
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 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 23525309) is 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is COc1cccc(CCc2ccc(O)c3c2CC2CC4C(N(C)C)C(O)C(C(N)=O)C(=O)C4(O)C(=O)C2=C3O)c1.

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

The InChIKey is DMEUPTDMJYIGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O8/c1-32(2)24-19-13-16-12-18-15(8-7-14-5-4-6-17(11-14)40-3)9-10-20(33)22(18)25(34)21(16)27(36)30(19,39)28(37)23(26(24)35)29(31)38/h4-6,9-11,16,19,23-24,26,33-35,39H,7-8,12-13H2,1-3H3,(H2,31,38).

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

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 0.92, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 23525309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).