2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate

C22H23N3O4S — CID 11026284

About 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate

2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate (PubChem CID 11026284) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate
• PubChem CID: 11026284
• Molecular Formula: C22H23N3O4S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.14
• IUPAC Name: 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate
• SMILES: CN1c2ccccc2-c2nn(CCOS(C)(=O)=O)c3cc4c(c1c23)C=CC(C)(C)O4
• InChI: InChI=1S/C22H23N3O4S/c1-22(2)10-9-15-18(29-22)13-17-19-20(23-25(17)11-12-28-30(4,26)27)14-7-5-6-8-16(14)24(3)21(15)19/h5-10,13H,11-12H2,1-4H3
• InChIKey: LEAPXPHJXNGABH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate?

The IUPAC name of 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate (CID 11026284) is 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate.

What is the SMILES notation for 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate?

The canonical SMILES for 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate is CN1c2ccccc2-c2nn(CCOS(C)(=O)=O)c3cc4c(c1c23)C=CC(C)(C)O4.

What is the InChIKey of 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate?

The InChIKey is LEAPXPHJXNGABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-22(2)10-9-15-18(29-22)13-17-19-20(23-25(17)11-12-28-30(4,26)27)14-7-5-6-8-16(14)24(3)21(15)19/h5-10,13H,11-12H2,1-4H3.

What are the key properties of 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate?

2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate has a molecular weight of 425.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate is sourced from PubChem (CID 11026284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).