4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one

C26H28N8O3 — CID 123973010

About 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one (PubChem CID 123973010) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one
• PubChem CID: 123973010
• Molecular Formula: C26H28N8O3
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.23
• IUPAC Name: 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one
• SMILES: Cc1c(C2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)CC3CN2)ccc2c1COC2=O
• InChI: InChI=1S/C26H28N8O3/c1-15-18(4-5-20-22(15)13-37-26(20)36)23-12-32-6-7-33(11-17(32)9-27-23)25(35)19-3-2-16-8-24(28-10-21(16)19)34-14-29-30-31-34/h4-5,8,10,14,17,19,23,27H,2-3,6-7,9,11-13H2,1H3
• InChIKey: KAIVPFKYDYSHMJ-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one?

The IUPAC name of 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one (CID 123973010) is 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one?

The canonical SMILES for 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one is Cc1c(C2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)CC3CN2)ccc2c1COC2=O.

What is the InChIKey of 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one?

The InChIKey is KAIVPFKYDYSHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-15-18(4-5-20-22(15)13-37-26(20)36)23-12-32-6-7-33(11-17(32)9-27-23)25(35)19-3-2-16-8-24(28-10-21(16)19)34-14-29-30-31-34/h4-5,8,10,14,17,19,23,27H,2-3,6-7,9,11-13H2,1H3.

What are the key properties of 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one?

4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one has a molecular weight of 500.56 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 123973010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).