(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C26H34N4O7 — CID 90844293

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90844293) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 90844293
• Molecular Formula: C26H34N4O7
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(ccc(NC5CCNCC5)c4O)C[C@@H]3C[C@H]12
• InChI: InChI=1S/C26H34N4O7/c1-30(2)19-14-10-12-9-11-3-4-15(29-13-5-7-28-8-6-13)20(31)16(11)21(32)17(12)23(34)26(14,37)24(35)18(22(19)33)25(27)36/h3-4,12-14,17-19,22,28-29,31,33,37H,5-10H2,1-2H3,(H2,27,36)/t12-,14-,17?,18?,19-,22?,26-/m1/s1
• InChIKey: HVGOBWJGYRNALN-CHYKSNCMSA-N
• XLogP: -1.18
• TPSA: 182.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	-1.18
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 (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90844293) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(ccc(NC5CCNCC5)c4O)C[C@@H]3C[C@H]12.

What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is HVGOBWJGYRNALN-CHYKSNCMSA-N. The full InChI is InChI=1S/C26H34N4O7/c1-30(2)19-14-10-12-9-11-3-4-15(29-13-5-7-28-8-6-13)20(31)16(11)21(32)17(12)23(34)26(14,37)24(35)18(22(19)33)25(27)36/h3-4,12-14,17-19,22,28-29,31,33,37H,5-10H2,1-2H3,(H2,27,36)/t12-,14-,17?,18?,19-,22?,26-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 514.58 g/mol, XLogP of -1.18, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(piperidin-4-ylamino)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90844293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).