7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H24N2O7S — CID 54722602

About 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722602) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722602
• Molecular Formula: C22H24N2O7S
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.13
• IUPAC Name: 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CSCc1cc(CN)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2
• InChI: InChI=1S/C22H24N2O7S/c1-32-7-10-2-9(6-23)12-4-8-3-11-5-13(25)16(21(24)30)20(29)22(11,31)19(28)14(8)18(27)15(12)17(10)26/h2,8,11,26-27,29,31H,3-7,23H2,1H3,(H2,24,30)
• InChIKey: URBMLYRJWFNPHM-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 184.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722602) is 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CSCc1cc(CN)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2.

What is the InChIKey of 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is URBMLYRJWFNPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-32-7-10-2-9(6-23)12-4-8-3-11-5-13(25)16(21(24)30)20(29)22(11,31)19(28)14(8)18(27)15(12)17(10)26/h2,8,11,26-27,29,31H,3-7,23H2,1H3,(H2,24,30).

What are the key properties of 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 0.75, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).