9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C27H31F2N3O6 — CID 162556992

About 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 162556992) has the molecular formula C27H31F2N3O6 and a molecular weight of 531.56 g/mol. Its IUPAC name is 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 162556992
• Molecular Formula: C27H31F2N3O6
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.22
• IUPAC Name: 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(ccc(CN5CCC(F)(F)CC5)c4O)CC3CC21
• InChI: InChI=1S/C27H31F2N3O6/c1-31(2)20-15-10-14-9-12-3-4-13(11-32-7-5-27(28,29)6-8-32)21(33)16(12)22(34)17(14)23(35)18(15)24(36)19(25(20)37)26(30)38/h3-4,14-15,18,20,33-34,37H,5-11H2,1-2H3,(H2,30,38)
• InChIKey: JMMHCYWXQKVDAW-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 144.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 162556992) is 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)C1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(ccc(CN5CCC(F)(F)CC5)c4O)CC3CC21.

What is the InChIKey of 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is JMMHCYWXQKVDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O6/c1-31(2)20-15-10-14-9-12-3-4-13(11-32-7-5-27(28,29)6-8-32)21(33)16(12)22(34)17(14)23(35)18(15)24(36)19(25(20)37)26(30)38/h3-4,14-15,18,20,33-34,37H,5-11H2,1-2H3,(H2,30,38).

What are the key properties of 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 162556992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).