(4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H34N4O8 — CID 91154233

About (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91154233) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-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: (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91154233
• Molecular Formula: C29H34N4O8
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.24
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(CN3CCC(C#N)CC3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C29H34N4O8/c1-12-15-5-4-14(11-33-8-6-13(10-30)7-9-33)22(34)17(15)23(35)18-16(12)24(36)20-21(32(2)3)25(37)19(28(31)40)27(39)29(20,41)26(18)38/h4-5,12-13,16,18-21,24,34,36,41H,6-9,11H2,1-3H3,(H2,31,40)/t12-,16+,18?,19?,20+,21-,24-,29-/m0/s1
• InChIKey: IUPPRTMLEHNCKJ-WMOHASENSA-N
• XLogP: -0.87
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-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 (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91154233) is (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-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 (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-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 (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(CN3CCC(C#N)CC3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-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 IUPPRTMLEHNCKJ-WMOHASENSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-12-15-5-4-14(11-33-8-6-13(10-30)7-9-33)22(34)17(15)23(35)18-16(12)24(36)20-21(32(2)3)25(37)19(28(31)40)27(39)29(20,41)26(18)38/h4-5,12-13,16,18-21,24,34,36,41H,6-9,11H2,1-3H3,(H2,31,40)/t12-,16+,18?,19?,20+,21-,24-,29-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-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 566.61 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aS)-9-[(4-cyanopiperidin-1-yl)methyl]-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 91154233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).