5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one

C25H26N4O4S — CID 163246703

About 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one

5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one (PubChem CID 163246703) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one.

Molecular Properties

• Compound Name: 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one
• PubChem CID: 163246703
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one
• SMILES: CC1(C)CCCCC1c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NC(=O)c1cccc(c1)O2
• InChI: InChI=1S/C25H26N4O4S/c1-25(2)12-4-3-11-20(25)21-15-22-28-24(27-21)29-34(31,32)19-10-6-8-17(14-19)26-23(30)16-7-5-9-18(13-16)33-22/h5-10,13-15,20H,3-4,11-12H2,1-2H3,(H,26,30)(H,27,28,29)
• InChIKey: MSAIJDFLWDTVNG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one?

The IUPAC name of 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one (CID 163246703) is 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one.

What is the SMILES notation for 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one?

The canonical SMILES for 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one is CC1(C)CCCCC1c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NC(=O)c1cccc(c1)O2.

What is the InChIKey of 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one?

The InChIKey is MSAIJDFLWDTVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-25(2)12-4-3-11-20(25)21-15-22-28-24(27-21)29-34(31,32)19-10-6-8-17(14-19)26-23(30)16-7-5-9-18(13-16)33-22/h5-10,13-15,20H,3-4,11-12H2,1-2H3,(H,26,30)(H,27,28,29).

What are the key properties of 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one?

5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one has a molecular weight of 478.57 g/mol, XLogP of 5.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one is sourced from PubChem (CID 163246703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).