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

C30H36F4N6O2 — CID 167108245

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

2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 167108245) has the molecular formula C30H36F4N6O2 and a molecular weight of 588.65 g/mol. Its IUPAC name is 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• PubChem CID: 167108245
• Molecular Formula: C30H36F4N6O2
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.28
• IUPAC Name: 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• SMILES: CCOc1cc([C@H](C)N2CC3(CC3)c3c(CN(C)CCC(F)(F)F)cc(Cn4ccnc4NC)cc3C2=O)ncc1F
• InChI: InChI=1S/C30H36F4N6O2/c1-5-42-25-14-24(37-15-23(25)31)19(2)40-18-29(6-7-29)26-21(17-38(4)10-8-30(32,33)34)12-20(13-22(26)27(40)41)16-39-11-9-36-28(39)35-3/h9,11-15,19H,5-8,10,16-18H2,1-4H3,(H,35,36)/t19-/m0/s1
• InChIKey: YUGHCGZNNPQQEO-IBGZPJMESA-N
• XLogP: 5.54
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 167108245) is 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

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

The canonical SMILES for 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is CCOc1cc([C@H](C)N2CC3(CC3)c3c(CN(C)CCC(F)(F)F)cc(Cn4ccnc4NC)cc3C2=O)ncc1F.

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

The InChIKey is YUGHCGZNNPQQEO-IBGZPJMESA-N. The full InChI is InChI=1S/C30H36F4N6O2/c1-5-42-25-14-24(37-15-23(25)31)19(2)40-18-29(6-7-29)26-21(17-38(4)10-8-30(32,33)34)12-20(13-22(26)27(40)41)16-39-11-9-36-28(39)35-3/h9,11-15,19H,5-8,10,16-18H2,1-4H3,(H,35,36)/t19-/m0/s1.

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

2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 588.65 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 167108245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).