N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide

C25H24N4O9 — CID 91007559

About N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide

N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 91007559) has the molecular formula C25H24N4O9 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 91007559
• Molecular Formula: C25H24N4O9
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.15
• IUPAC Name: N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)c5ccno5)c4O)C[C@@H]3C[C@H]12
• InChI: InChI=1S/C25H24N4O9/c1-29(2)17-11-8-10-7-9-3-4-12(28-24(36)13-5-6-27-38-13)18(30)14(9)19(31)15(10)21(33)25(11,37)22(34)16(20(17)32)23(26)35/h3-6,10-11,15-17,30,37H,7-8H2,1-2H3,(H2,26,35)(H,28,36)/t10-,11-,15?,16?,17-,25-/m1/s1
• InChIKey: PCKNLJFEAGWIBJ-SPDUPVQTSA-N
• XLogP: -0.89
• TPSA: 210.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide (CID 91007559) is N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)c5ccno5)c4O)C[C@@H]3C[C@H]12.

What is the InChIKey of N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is PCKNLJFEAGWIBJ-SPDUPVQTSA-N. The full InChI is InChI=1S/C25H24N4O9/c1-29(2)17-11-8-10-7-9-3-4-12(28-24(36)13-5-6-27-38-13)18(30)14(9)19(31)15(10)21(33)25(11,37)22(34)16(20(17)32)23(26)35/h3-6,10-11,15-17,30,37H,7-8H2,1-2H3,(H2,26,35)(H,28,36)/t10-,11-,15?,16?,17-,25-/m1/s1.

What are the key properties of N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide?

N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 524.49 g/mol, XLogP of -0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91007559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).