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

C27H26N2O8 — CID 54722703

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

7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722703) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722703
• Molecular Formula: C27H26N2O8
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.17
• IUPAC Name: 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2cccc(O)c2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C27H26N2O8/c1-29(2)17-10-15(11-4-3-5-14(30)7-11)22(32)20-16(17)8-12-6-13-9-18(31)21(26(28)36)25(35)27(13,37)24(34)19(12)23(20)33/h3-5,7,10,12-13,30,32-33,35,37H,6,8-9H2,1-2H3,(H2,28,36)
• InChIKey: MZVVXUAPZLXRTB-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	1.86
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-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722703) is 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2cccc(O)c2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

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

The InChIKey is MZVVXUAPZLXRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-29(2)17-10-15(11-4-3-5-14(30)7-11)22(32)20-16(17)8-12-6-13-9-18(31)21(26(28)36)25(35)27(13,37)24(34)19(12)23(20)33/h3-5,7,10,12-13,30,32-33,35,37H,6,8-9H2,1-2H3,(H2,28,36).

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

7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 506.51 g/mol, XLogP of 1.86, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).