5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene

C25H28N4O — CID 10431124

About 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene

5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene (PubChem CID 10431124) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene.

Molecular Properties

• Compound Name: 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene
• PubChem CID: 10431124
• Molecular Formula: C25H28N4O
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.23
• IUPAC Name: 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene
• SMILES: CN1c2ccccc2-c2nn(CCN3CCCC3)c3cc4c(c1c23)C=CC(C)(C)O4
• InChI: InChI=1S/C25H28N4O/c1-25(2)11-10-18-21(30-25)16-20-22-23(26-29(20)15-14-28-12-6-7-13-28)17-8-4-5-9-19(17)27(3)24(18)22/h4-5,8-11,16H,6-7,12-15H2,1-3H3
• InChIKey: QQJKUGNZWORECT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene?

The IUPAC name of 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene (CID 10431124) is 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene.

What is the SMILES notation for 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene?

The canonical SMILES for 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene is CN1c2ccccc2-c2nn(CCN3CCCC3)c3cc4c(c1c23)C=CC(C)(C)O4.

What is the InChIKey of 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene?

The InChIKey is QQJKUGNZWORECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-25(2)11-10-18-21(30-25)16-20-22-23(26-29(20)15-14-28-12-6-7-13-28)17-8-4-5-9-19(17)27(3)24(18)22/h4-5,8-11,16H,6-7,12-15H2,1-3H3.

What are the key properties of 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene?

5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene has a molecular weight of 400.53 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-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-octaene is sourced from PubChem (CID 10431124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).