4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C30H34N2O7 — CID 123491015

About 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 123491015) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 123491015
• Molecular Formula: C30H34N2O7
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: Cc1cc(C)cc(CC2c3cccc(O)c3C(=O)C3C(=O)C4(O)CC(C(N)=O)C(=O)C(N(C)C)C4C(O)C32)c1
• InChI: InChI=1S/C30H34N2O7/c1-13-8-14(2)10-15(9-13)11-17-16-6-5-7-19(33)20(16)26(35)22-21(17)27(36)23-24(32(3)4)25(34)18(29(31)38)12-30(23,39)28(22)37/h5-10,17-18,21-24,27,33,36,39H,11-12H2,1-4H3,(H2,31,38)
• InChIKey: OLUJFUXLBNYWED-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 158.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 123491015) is 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is Cc1cc(C)cc(CC2c3cccc(O)c3C(=O)C3C(=O)C4(O)CC(C(N)=O)C(=O)C(N(C)C)C4C(O)C32)c1.

What is the InChIKey of 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is OLUJFUXLBNYWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-13-8-14(2)10-15(9-13)11-17-16-6-5-7-19(33)20(16)26(35)22-21(17)27(36)23-24(32(3)4)25(34)18(29(31)38)12-30(23,39)28(22)37/h5-10,17-18,21-24,27,33,36,39H,11-12H2,1-4H3,(H2,31,38).

What are the key properties of 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-6-[(3,5-dimethylphenyl)methyl]-5,10,12a-trihydroxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 123491015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).