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

C30H33N3O8S — CID 118504902

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

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118504902) has the molecular formula C30H33N3O8S and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 118504902
• Molecular Formula: C30H33N3O8S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.20
• IUPAC Name: 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-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)c(CN5CCOCC5)cc(-c5ccsc5)c4CC3CC12
• InChI: InChI=1S/C30H33N3O8S/c1-32(2)23-19-11-15-9-18-17(14-3-8-42-13-14)10-16(12-33-4-6-41-7-5-33)24(34)21(18)25(35)20(15)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h3,8,10,13,15,19,23,34-35,38,40H,4-7,9,11-12H2,1-2H3,(H2,31,39)
• InChIKey: SGIBLLOUWMJTMT-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118504902) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-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)c(CN5CCOCC5)cc(-c5ccsc5)c4CC3CC12.

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

The InChIKey is SGIBLLOUWMJTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O8S/c1-32(2)23-19-11-15-9-18-17(14-3-8-42-13-14)10-16(12-33-4-6-41-7-5-33)24(34)21(18)25(35)20(15)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h3,8,10,13,15,19,23,34-35,38,40H,4-7,9,11-12H2,1-2H3,(H2,31,39).

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

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 1.52, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118504902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).