9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H38N2O8 — CID 54722494

About 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722494) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722494
• Molecular Formula: C33H38N2O8
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.26
• IUPAC Name: 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1cc(CN(C)C)cc(-c2cc(C(C)(C)C)c(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C33H38N2O8/c1-32(2,3)22-13-20(16-7-15(14-35(4)5)8-19(10-16)43-6)21-11-17-9-18-12-23(36)26(31(34)41)30(40)33(18,42)29(39)24(17)28(38)25(21)27(22)37/h7-8,10,13,17-18,37-38,40,42H,9,11-12,14H2,1-6H3,(H2,34,41)
• InChIKey: YZOMDFJXDAYHAU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
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 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722494) is 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1cc(CN(C)C)cc(-c2cc(C(C)(C)C)c(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1.

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

The InChIKey is YZOMDFJXDAYHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-32(2,3)22-13-20(16-7-15(14-35(4)5)8-19(10-16)43-6)21-11-17-9-18-12-23(36)26(31(34)41)30(40)33(18,42)29(39)24(17)28(38)25(21)27(22)37/h7-8,10,13,17-18,37-38,40,42H,9,11-12,14H2,1-6H3,(H2,34,41).

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

9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 3.46, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).