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

C30H28N2O8 — CID 54691934

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

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54691934) has the molecular formula C30H28N2O8 and a molecular weight of 544.56 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54691934
• Molecular Formula: C30H28N2O8
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1cccc(C#Cc2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C30H28N2O8/c1-32(2)24-19-13-16-12-18-15(8-7-14-5-4-6-17(11-14)40-3)9-10-20(33)22(18)25(34)21(16)27(36)30(19,39)28(37)23(26(24)35)29(31)38/h4-6,9-11,16,19,24,33-34,37,39H,12-13H2,1-3H3,(H2,31,38)
• InChIKey: KOPRAJFQPRMVGZ-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54691934) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1cccc(C#Cc2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1.

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

The InChIKey is KOPRAJFQPRMVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8/c1-32(2)24-19-13-16-12-18-15(8-7-14-5-4-6-17(11-14)40-3)9-10-20(33)22(18)25(34)21(16)27(36)30(19,39)28(37)23(26(24)35)29(31)38/h4-6,9-11,16,19,24,33-34,37,39H,12-13H2,1-3H3,(H2,31,38).

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

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 544.56 g/mol, XLogP of 1.37, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54691934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).