4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H25N3O7 — CID 54691902

About 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54691902) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54691902
• Molecular Formula: C28H25N3O7
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.17
• IUPAC Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5cccnc5)c4CC3CC12
• InChI: InChI=1S/C28H25N3O7/c1-31(2)22-17-11-15-10-16-14(6-5-13-4-3-9-30-12-13)7-8-18(32)20(16)23(33)19(15)25(35)28(17,38)26(36)21(24(22)34)27(29)37/h3-4,7-9,12,15,17,22,32-33,36,38H,10-11H2,1-2H3,(H2,29,37)
• InChIKey: IGORQCSNPIWHHD-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 174.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54691902) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5cccnc5)c4CC3CC12.

What is the InChIKey of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IGORQCSNPIWHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-31(2)22-17-11-15-10-16-14(6-5-13-4-3-9-30-12-13)7-8-18(32)20(16)23(33)19(15)25(35)28(17,38)26(36)21(24(22)34)27(29)37/h3-4,7-9,12,15,17,22,32-33,36,38H,10-11H2,1-2H3,(H2,29,37).

What are the key properties of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 0.76, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54691902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).