2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C31H40FN7O2 — CID 170300198

About 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 170300198) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• PubChem CID: 170300198
• Molecular Formula: C31H40FN7O2
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.32
• IUPAC Name: 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• SMILES: CCOc1cc(CN2CC3(CC3)c3c(CN4CCN(CC)CC4)cc(Cn4ccnc4NC)cc3C2=O)ncc1F
• InChI: InChI=1S/C31H40FN7O2/c1-4-36-10-12-37(13-11-36)19-23-14-22(18-38-9-8-34-30(38)33-3)15-25-28(23)31(6-7-31)21-39(29(25)40)20-24-16-27(41-5-2)26(32)17-35-24/h8-9,14-17H,4-7,10-13,18-21H2,1-3H3,(H,33,34)
• InChIKey: CPLIEJUZMLRKJN-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The IUPAC name of 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 170300198) is 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

What is the SMILES notation for 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The canonical SMILES for 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is CCOc1cc(CN2CC3(CC3)c3c(CN4CCN(CC)CC4)cc(Cn4ccnc4NC)cc3C2=O)ncc1F.

What is the InChIKey of 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The InChIKey is CPLIEJUZMLRKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O2/c1-4-36-10-12-37(13-11-36)19-23-14-22(18-38-9-8-34-30(38)33-3)15-25-28(23)31(6-7-31)21-39(29(25)40)20-24-16-27(41-5-2)26(32)17-35-24/h8-9,14-17H,4-7,10-13,18-21H2,1-3H3,(H,33,34).

What are the key properties of 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 561.71 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-5-fluoro-2-pyridinyl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 170300198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).