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

C32H39N7O2 — CID 167107928

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

4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 167107928) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-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-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile
• PubChem CID: 167107928
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile
• SMILES: CCOc1cc([C@H](C)N2CC3(CCC3)c3c(CN4CCCC4)cc(Cn4ccnc4NC)cc3C2=O)ncc1C#N
• InChI: InChI=1S/C32H39N7O2/c1-4-41-28-16-27(36-18-25(28)17-33)22(2)39-21-32(8-7-9-32)29-24(20-37-11-5-6-12-37)14-23(15-26(29)30(39)40)19-38-13-10-35-31(38)34-3/h10,13-16,18,22H,4-9,11-12,19-21H2,1-3H3,(H,34,35)/t22-/m0/s1
• InChIKey: KFCGHKUFSSRMIV-QFIPXVFZSA-N
• XLogP: 4.87
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-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-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile (CID 167107928) is 4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-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-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-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-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile is CCOc1cc([C@H](C)N2CC3(CCC3)c3c(CN4CCCC4)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-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile?

The InChIKey is KFCGHKUFSSRMIV-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-4-41-28-16-27(36-18-25(28)17-33)22(2)39-21-32(8-7-9-32)29-24(20-37-11-5-6-12-37)14-23(15-26(29)30(39)40)19-38-13-10-35-31(38)34-3/h10,13-16,18,22H,4-9,11-12,19-21H2,1-3H3,(H,34,35)/t22-/m0/s1.

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

4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 553.71 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167107928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).