4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H31N3O9 — CID 123659167

About 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123659167) has the molecular formula C27H31N3O9 and a molecular weight of 541.56 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123659167
• Molecular Formula: C27H31N3O9
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.21
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-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)ccc(C(=O)CN5CCOCC5)c4CC3CC12
• InChI: InChI=1S/C27H31N3O9/c1-29(2)21-15-10-12-9-14-13(17(32)11-30-5-7-39-8-6-30)3-4-16(31)19(14)22(33)18(12)24(35)27(15,38)25(36)20(23(21)34)26(28)37/h3-4,12,15,18,20-21,31,38H,5-11H2,1-2H3,(H2,28,37)
• InChIKey: BRCAJXIOLCZCSY-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 184.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123659167) is 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-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)ccc(C(=O)CN5CCOCC5)c4CC3CC12.

What is the InChIKey of 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is BRCAJXIOLCZCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O9/c1-29(2)21-15-10-12-9-14-13(17(32)11-30-5-7-39-8-6-30)3-4-16(31)19(14)22(33)18(12)24(35)27(15,38)25(36)20(23(21)34)26(28)37/h3-4,12,15,18,20-21,31,38H,5-11H2,1-2H3,(H2,28,37).

What are the key properties of 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 541.56 g/mol, XLogP of -1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123659167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).