6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile

C30H33F2N7O2 — CID 167107545

IUPAC6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile
SMILESCCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4CC(F)(F)C4)cc(Cn4ccnc4NC)cc3C2=O)ncc1C#N
InChIInChI=1S/C30H33F2N7O2/c1-4-41-25-11-24(36-13-22(25)12-33)19(2)39-16-29(5-6-29)26-21(15-37-17-30(31,32)18-37)9-20(10-23(26)27(39)40)14-38-8-7-35-28(38)34-3/h7-11,13,19H,4-6,14-18H2,1-3H3,(H,34,35)/t19-/m0/s1
InChIKeyIDWUXQVLAPIGHW-IBGZPJMESA-N
MW561.64 g/mol
LogP4.34
Rot. Bonds9

About 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile

6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile (PubChem CID 167107545) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile
PubChem CID167107545
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile
SMILESCCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4CC(F)(F)C4)cc(Cn4ccnc4NC)cc3C2=O)ncc1C#N
InChIInChI=1S/C30H33F2N7O2/c1-4-41-25-11-24(36-13-22(25)12-33)19(2)39-16-29(5-6-29)26-21(15-37-17-30(31,32)18-37)9-20(10-23(26)27(39)40)14-38-8-7-35-28(38)34-3/h7-11,13,19H,4-6,14-18H2,1-3H3,(H,34,35)/t19-/m0/s1
InChIKeyIDWUXQVLAPIGHW-IBGZPJMESA-N
XLogP4.34
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile with MolForge

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Related Compounds

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
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
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
2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 171401255
2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 167107660
4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile
CID 167107544
5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 171401249
5-[(dimethylamino)methyl]-2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 171401254
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
2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-[(3,3,3-trifluoropropylamino)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 167107645
5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,3'-oxetane]-1-one
CID 167108249
5-[(dimethylamino)methyl]-2-[(1S)-1-[5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 167107888

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile?
The IUPAC name of 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile (CID 167107545) is 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile is CCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4CC(F)(F)C4)cc(Cn4ccnc4NC)cc3C2=O)ncc1C#N.
What is the InChIKey of 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile?
The InChIKey is IDWUXQVLAPIGHW-IBGZPJMESA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-4-41-25-11-24(36-13-22(25)12-33)19(2)39-16-29(5-6-29)26-21(15-37-17-30(31,32)18-37)9-20(10-23(26)27(39)40)14-38-8-7-35-28(38)34-3/h7-11,13,19H,4-6,14-18H2,1-3H3,(H,34,35)/t19-/m0/s1.
What are the key properties of 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile?
6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile has a molecular weight of 561.64 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile is sourced from PubChem (CID 167107545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).