2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide

C26H21N7O4 — CID 11720196

About 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide

2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide (PubChem CID 11720196) has the molecular formula C26H21N7O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide
• PubChem CID: 11720196
• Molecular Formula: C26H21N7O4
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.17
• IUPAC Name: 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide
• SMILES: CN1C(=O)Cn2c(=O)n(CC(=O)Nc3ccc4c(c3)CC3(C4)C(=O)Nc4ncncc43)c3cccc1c32
• InChI: InChI=1S/C26H21N7O4/c1-31-18-3-2-4-19-22(18)33(12-21(31)35)25(37)32(19)11-20(34)29-16-6-5-14-8-26(9-15(14)7-16)17-10-27-13-28-23(17)30-24(26)36/h2-7,10,13H,8-9,11-12H2,1H3,(H,29,34)(H,27,28,30,36)
• InChIKey: CLGXXMUILXMSCO-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 131.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide?

The IUPAC name of 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide (CID 11720196) is 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide.

What is the SMILES notation for 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide?

The canonical SMILES for 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide is CN1C(=O)Cn2c(=O)n(CC(=O)Nc3ccc4c(c3)CC3(C4)C(=O)Nc4ncncc43)c3cccc1c32.

What is the InChIKey of 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide?

The InChIKey is CLGXXMUILXMSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O4/c1-31-18-3-2-4-19-22(18)33(12-21(31)35)25(37)32(19)11-20(34)29-16-6-5-14-8-26(9-15(14)7-16)17-10-27-13-28-23(17)30-24(26)36/h2-7,10,13H,8-9,11-12H2,1H3,(H,29,34)(H,27,28,30,36).

What are the key properties of 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide?

2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide has a molecular weight of 495.50 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-(6'-oxospiro[1,3-dihydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-5-yl)acetamide is sourced from PubChem (CID 11720196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).