2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid

C21H26N8O3 — CID 58204801

About 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid

2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid (PubChem CID 58204801) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid
• PubChem CID: 58204801
• Molecular Formula: C21H26N8O3
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.21
• IUPAC Name: 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid
• SMILES: CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCN(CC(=O)O)CC3)nc1OCC2
• InChI: InChI=1S/C21H26N8O3/c1-14(2)29-20(22-13-23-29)16-11-28-9-10-32-21-15(19(28)24-16)3-4-17(25-21)27-7-5-26(6-8-27)12-18(30)31/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,30,31)
• InChIKey: PUAYAVFERAOTSR-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid (CID 58204801) is 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid is CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCN(CC(=O)O)CC3)nc1OCC2.

What is the InChIKey of 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid?

The InChIKey is PUAYAVFERAOTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3/c1-14(2)29-20(22-13-23-29)16-11-28-9-10-32-21-15(19(28)24-16)3-4-17(25-21)27-7-5-26(6-8-27)12-18(30)31/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,30,31).

What are the key properties of 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid?

2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid has a molecular weight of 438.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58204801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).