6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile

C33H40N8O2 — CID 170300337

About 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile

6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile (PubChem CID 170300337) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile
• PubChem CID: 170300337
• Molecular Formula: C33H40N8O2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.33
• IUPAC Name: 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile
• SMILES: CCOc1cc(C(C)N2CC3(CCC3)c3c(CN4CC5(CNC5)C4)cc(Cn4ccnc4NC)cc3C2=O)ncc1C#N
• InChI: InChI=1S/C33H40N8O2/c1-4-43-28-12-27(38-14-25(28)13-34)22(2)41-21-33(6-5-7-33)29-24(16-39-19-32(20-39)17-36-18-32)10-23(11-26(29)30(41)42)15-40-9-8-37-31(40)35-3/h8-12,14,22,36H,4-7,15-21H2,1-3H3,(H,35,37)
• InChIKey: IPLWXNWPBUNDTG-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile?

The IUPAC name of 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile (CID 170300337) is 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile?

The canonical SMILES for 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile is CCOc1cc(C(C)N2CC3(CCC3)c3c(CN4CC5(CNC5)C4)cc(Cn4ccnc4NC)cc3C2=O)ncc1C#N.

What is the InChIKey of 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile?

The InChIKey is IPLWXNWPBUNDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O2/c1-4-43-28-12-27(38-14-25(28)13-34)22(2)41-21-33(6-5-7-33)29-24(16-39-19-32(20-39)17-36-18-32)10-23(11-26(29)30(41)42)15-40-9-8-37-31(40)35-3/h8-12,14,22,36H,4-7,15-21H2,1-3H3,(H,35,37).

What are the key properties of 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile?

6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile has a molecular weight of 580.74 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile is sourced from PubChem (CID 170300337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).