9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H30N2O9 — CID 54719215

About 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54719215) has the molecular formula C30H30N2O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54719215
• Molecular Formula: C30H30N2O9
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.20
• IUPAC Name: 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)c1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)cc1
• InChI: InChI=1S/C30H30N2O9/c1-11-15-9-10-16(14-7-5-13(6-8-14)12(2)33)23(34)18(15)24(35)19-17(11)25(36)21-22(32(3)4)26(37)20(29(31)40)28(39)30(21,41)27(19)38/h5-11,17,21-22,25,34-36,39,41H,1-4H3,(H2,31,40)
• InChIKey: BEHPCIXGPSWOGB-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 198.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54719215) is 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)c1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)cc1.

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

The InChIKey is BEHPCIXGPSWOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O9/c1-11-15-9-10-16(14-7-5-13(6-8-14)12(2)33)23(34)18(15)24(35)19-17(11)25(36)21-22(32(3)4)26(37)20(29(31)40)28(39)30(21,41)27(19)38/h5-11,17,21-22,25,34-36,39,41H,1-4H3,(H2,31,40).

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

9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 1.37, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54719215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).