7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H28N2O9 — CID 54692079

About 7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54692079) has the molecular formula C30H28N2O9 and a molecular weight of 560.56 g/mol. Its IUPAC name is 7-(1-benzofuran-2-yl)-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: 7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54692079
• Molecular Formula: C30H28N2O9
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.18
• IUPAC Name: 7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1c2c(-c3cc4ccccc4o3)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21
• InChI: InChI=1S/C30H28N2O9/c1-11-17-13(16-10-12-6-4-5-7-15(12)41-16)8-9-14(33)19(17)24(34)20-18(11)25(35)22-23(32(2)3)26(36)21(29(31)39)28(38)30(22,40)27(20)37/h4-11,18,22-23,25,33-35,38,40H,1-3H3,(H2,31,39)
• InChIKey: LQNHMTJOXYVHIV-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 194.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	1.91
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 7-(1-benzofuran-2-yl)-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 7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54692079) is 7-(1-benzofuran-2-yl)-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 7-(1-benzofuran-2-yl)-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 7-(1-benzofuran-2-yl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2c(-c3cc4ccccc4o3)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21.

What is the InChIKey of 7-(1-benzofuran-2-yl)-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 LQNHMTJOXYVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O9/c1-11-17-13(16-10-12-6-4-5-7-15(12)41-16)8-9-14(33)19(17)24(34)20-18(11)25(35)22-23(32(2)3)26(36)21(29(31)39)28(38)30(22,40)27(20)37/h4-11,18,22-23,25,33-35,38,40H,1-3H3,(H2,31,39).

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

7-(1-benzofuran-2-yl)-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 560.56 g/mol, XLogP of 1.91, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzofuran-2-yl)-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 54692079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).