4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C28H27N3O6 — CID 118505059

About 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 118505059) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
• PubChem CID: 118505059
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(O)=C(C(N)=O)CC2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5cccnc5)c4CC3CC12
• InChI: InChI=1S/C28H27N3O6/c1-31(2)23-19-11-16-10-17-15(6-5-14-4-3-9-30-13-14)7-8-20(32)22(17)25(34)21(16)26(35)28(19,37)12-18(24(23)33)27(29)36/h3-4,7-9,13,16,19,23,32-34,37H,10-12H2,1-2H3,(H2,29,36)
• InChIKey: JBVBJNNGQJMPRG-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 157.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 118505059) is 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is CN(C)C1C(O)=C(C(N)=O)CC2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5cccnc5)c4CC3CC12.

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

The InChIKey is JBVBJNNGQJMPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-31(2)23-19-11-16-10-17-15(6-5-14-4-3-9-30-13-14)7-8-20(32)22(17)25(34)21(16)26(35)28(19,37)12-18(24(23)33)27(29)36/h3-4,7-9,13,16,19,23,32-34,37H,10-12H2,1-2H3,(H2,29,36).

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

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 1.58, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 118505059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).