5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one

C26H20N6O4S — CID 71042029

IUPAC5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIInChI=1S/C26H20N6O4S/c1-36-26-22-9-19(13-30-26)18-5-6-24-28-14-23(32(24)15-18)20-7-16(10-27-12-20)11-29-25(33)17-3-2-4-21(8-17)37(34,35)31-22/h2-10,12-15,31H,11H2,1H3,(H,29,33)
InChIKeyIKUIGBXUTOOMRZ-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.51
Rot. Bonds1

About 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one

5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one (PubChem CID 71042029) has the molecular formula C26H20N6O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one.

Molecular Properties

Compound Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one
PubChem CID71042029
Molecular FormulaC26H20N6O4S
Molecular Weight512.55 g/mol
Exact Mass512.13
IUPAC Name5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIInChI=1S/C26H20N6O4S/c1-36-26-22-9-19(13-30-26)18-5-6-24-28-14-23(32(24)15-18)20-7-16(10-27-12-20)11-29-25(33)17-3-2-4-21(8-17)37(34,35)31-22/h2-10,12-15,31H,11H2,1H3,(H,29,33)
InChIKeyIKUIGBXUTOOMRZ-UHFFFAOYSA-N
XLogP3.51
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one?
The IUPAC name of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one (CID 71042029) is 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one.
What is the SMILES notation for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one?
The canonical SMILES for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13.
What is the InChIKey of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one?
The InChIKey is IKUIGBXUTOOMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4S/c1-36-26-22-9-19(13-30-26)18-5-6-24-28-14-23(32(24)15-18)20-7-16(10-27-12-20)11-29-25(33)17-3-2-4-21(8-17)37(34,35)31-22/h2-10,12-15,31H,11H2,1H3,(H,29,33).
What are the key properties of 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one?
5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one has a molecular weight of 512.55 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one is sourced from PubChem (CID 71042029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).