(6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C28H25ClN2O8 — CID 54690775

About (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 54690775) has the molecular formula C28H25ClN2O8 and a molecular weight of 552.97 g/mol. Its IUPAC name is (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 54690775
• Molecular Formula: C28H25ClN2O8
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.13
• IUPAC Name: (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(Cl)cc4)C3C(O)C12
• InChI: InChI=1S/C28H25ClN2O8/c1-31(2)21-20-23(34)17-14(10-11-6-8-12(29)9-7-11)13-4-3-5-15(32)16(13)22(33)18(17)25(36)28(20,39)26(37)19(24(21)35)27(30)38/h3-10,17,20-21,23,32-34,37,39H,1-2H3,(H2,30,38)/b14-10+
• InChIKey: NTIHDXKGSWNQGH-GXDHUFHOSA-N
• XLogP: 1.59
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 54690775) is (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4/C(=C\c4ccc(Cl)cc4)C3C(O)C12.

What is the InChIKey of (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is NTIHDXKGSWNQGH-GXDHUFHOSA-N. The full InChI is InChI=1S/C28H25ClN2O8/c1-31(2)21-20-23(34)17-14(10-11-6-8-12(29)9-7-11)13-4-3-5-15(32)16(13)22(33)18(17)25(36)28(20,39)26(37)19(24(21)35)27(30)38/h3-10,17,20-21,23,32-34,37,39H,1-2H3,(H2,30,38)/b14-10+.

What are the key properties of (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

(6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 552.97 g/mol, XLogP of 1.59, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[(4-chlorophenyl)methylidene]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 54690775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).