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

C29H26N2O8 — CID 54691932

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

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54691932) has the molecular formula C29H26N2O8 and a molecular weight of 530.53 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)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-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54691932
• Molecular Formula: C29H26N2O8
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5cccc(O)c5)c4CC3CC12
• InChI: InChI=1S/C29H26N2O8/c1-31(2)23-18-12-15-11-17-14(7-6-13-4-3-5-16(32)10-13)8-9-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(30)38/h3-5,8-10,15,18,23,32-34,37,39H,11-12H2,1-2H3,(H2,30,38)
• InChIKey: DOKLEZQVGDQPEP-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	6
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-hydroxyphenyl)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-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54691932) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C#Cc5cccc(O)c5)c4CC3CC12.

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

The InChIKey is DOKLEZQVGDQPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O8/c1-31(2)23-18-12-15-11-17-14(7-6-13-4-3-5-16(32)10-13)8-9-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(30)38/h3-5,8-10,15,18,23,32-34,37,39H,11-12H2,1-2H3,(H2,30,38).

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

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 1.07, 2 rotatable bonds, 6 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-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54691932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).