7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H30N2O8 — CID 54722761

About 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722761) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722761
• Molecular Formula: C29H30N2O8
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.20
• IUPAC Name: 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCOc1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)CC4CC2C3)c1
• InChI: InChI=1S/C29H30N2O8/c1-4-39-16-7-5-6-13(9-16)17-12-19(31(2)3)18-10-14-8-15-11-20(32)23(28(30)37)27(36)29(15,38)26(35)21(14)25(34)22(18)24(17)33/h5-7,9,12,14-15,33-34,36,38H,4,8,10-11H2,1-3H3,(H2,30,37)
• InChIKey: CZYXIDFDZSOGKK-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.56
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 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722761) is 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCOc1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)CC4CC2C3)c1.

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

The InChIKey is CZYXIDFDZSOGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-4-39-16-7-5-6-13(9-16)17-12-19(31(2)3)18-10-14-8-15-11-20(32)23(28(30)37)27(36)29(15,38)26(35)21(14)25(34)22(18)24(17)33/h5-7,9,12,14-15,33-34,36,38H,4,8,10-11H2,1-3H3,(H2,30,37).

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

7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 2.56, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).