4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C39H32N4O11 — CID 85333534

About 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 85333534) has the molecular formula C39H32N4O11 and a molecular weight of 732.70 g/mol. Its IUPAC name is 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 85333534
• Molecular Formula: C39H32N4O11
• Molecular Weight: 732.70 g/mol
• Exact Mass: 732.21
• IUPAC Name: 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)c(CN5C(=O)c6ccccc6C5=O)cc(CN5C(=O)c6ccccc6C5=O)c4CC3CC12
• InChI: InChI=1S/C39H32N4O11/c1-41(2)28-24-13-16-12-23-17(14-42-35(50)19-7-3-4-8-20(19)36(42)51)11-18(15-43-37(52)21-9-5-6-10-22(21)38(43)53)29(44)26(23)30(45)25(16)32(47)39(24,54)33(48)27(31(28)46)34(40)49/h3-11,16,24-25,27-28,44,54H,12-15H2,1-2H3,(H2,40,49)
• InChIKey: JXCVBCMVTYIJOH-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 229.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.70
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 85333534) is 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)c(CN5C(=O)c6ccccc6C5=O)cc(CN5C(=O)c6ccccc6C5=O)c4CC3CC12.

What is the InChIKey of 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JXCVBCMVTYIJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4O11/c1-41(2)28-24-13-16-12-23-17(14-42-35(50)19-7-3-4-8-20(19)36(42)51)11-18(15-43-37(52)21-9-5-6-10-22(21)38(43)53)29(44)26(23)30(45)25(16)32(47)39(24,54)33(48)27(31(28)46)34(40)49/h3-11,16,24-25,27-28,44,54H,12-15H2,1-2H3,(H2,40,49).

What are the key properties of 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 732.70 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 85333534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).