9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H34N4O9 — CID 123408176

About 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123408176) has the molecular formula C27H34N4O9 and a molecular weight of 558.59 g/mol. Its IUPAC name is 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123408176
• Molecular Formula: C27H34N4O9
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.23
• IUPAC Name: 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC1c2ccc(NC(=O)NC(C)(C)C)c(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21
• InChI: InChI=1S/C27H34N4O9/c1-9-10-7-8-11(29-25(39)30-26(2,3)4)18(32)13(10)19(33)14-12(9)20(34)16-17(31(5)6)21(35)15(24(28)38)23(37)27(16,40)22(14)36/h7-9,12,14-17,20,32,34,40H,1-6H3,(H2,28,38)(H2,29,30,39)
• InChIKey: XFYSCGIDGSKTNX-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 216.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123408176) is 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1c2ccc(NC(=O)NC(C)(C)C)c(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21.

What is the InChIKey of 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XFYSCGIDGSKTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O9/c1-9-10-7-8-11(29-25(39)30-26(2,3)4)18(32)13(10)19(33)14-12(9)20(34)16-17(31(5)6)21(35)15(24(28)38)23(37)27(16,40)22(14)36/h7-9,12,14-17,20,32,34,40H,1-6H3,(H2,28,38)(H2,29,30,39).

What are the key properties of 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of -0.68, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123408176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).