4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile

C31H38N8O2 — CID 167107884

About 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile

4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 167107884) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile
• PubChem CID: 167107884
• Molecular Formula: C31H38N8O2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile
• SMILES: CCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4CCNCC4)cc(Cn4ccnc4NC)cc3C2=O)ncc1C#N
• InChI: InChI=1S/C31H38N8O2/c1-4-41-27-15-26(36-17-24(27)16-32)21(2)39-20-31(5-6-31)28-23(19-37-10-7-34-8-11-37)13-22(14-25(28)29(39)40)18-38-12-9-35-30(38)33-3/h9,12-15,17,21,34H,4-8,10-11,18-20H2,1-3H3,(H,33,35)/t21-/m0/s1
• InChIKey: NLSDEUCVXQUOPZ-NRFANRHFSA-N
• XLogP: 3.29
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile?

The IUPAC name of 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile (CID 167107884) is 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile?

The canonical SMILES for 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile is CCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4CCNCC4)cc(Cn4ccnc4NC)cc3C2=O)ncc1C#N.

What is the InChIKey of 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile?

The InChIKey is NLSDEUCVXQUOPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-4-41-27-15-26(36-17-24(27)16-32)21(2)39-20-31(5-6-31)28-23(19-37-10-7-34-8-11-37)13-22(14-25(28)29(39)40)18-38-12-9-35-30(38)33-3/h9,12-15,17,21,34H,4-8,10-11,18-20H2,1-3H3,(H,33,35)/t21-/m0/s1.

What are the key properties of 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile?

4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 554.70 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167107884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).