2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C27H32FN5O2 — CID 174193080

IUPAC2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCNCc1cc(Cn2ccnc2NC)cc2c1C1(CC1)CN(C(C)c1ccc(F)c(OC)c1)C2=O
InChIInChI=1S/C27H32FN5O2/c1-17(19-5-6-22(28)23(13-19)35-4)33-16-27(7-8-27)24-20(14-29-2)11-18(12-21(24)25(33)34)15-32-10-9-31-26(32)30-3/h5-6,9-13,17,29H,7-8,14-16H2,1-4H3,(H,30,31)
InChIKeyIYABABKDVITXNE-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.09
Rot. Bonds8

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

2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 174193080) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
PubChem CID174193080
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCNCc1cc(Cn2ccnc2NC)cc2c1C1(CC1)CN(C(C)c1ccc(F)c(OC)c1)C2=O
InChIInChI=1S/C27H32FN5O2/c1-17(19-5-6-22(28)23(13-19)35-4)33-16-27(7-8-27)24-20(14-29-2)11-18(12-21(24)25(33)34)15-32-10-9-31-26(32)30-3/h5-6,9-13,17,29H,7-8,14-16H2,1-4H3,(H,30,31)
InChIKeyIYABABKDVITXNE-UHFFFAOYSA-N
XLogP4.09
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
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
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
3-[[5-[(dimethylamino)methyl]-2-[1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]methyl]-1,3-oxazol-2-one
CID 169323232
5-[(dimethylamino)methyl]-2-[(4-ethoxy-5-isocyano-2-pyridinyl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 171401242

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 174193080) is 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is CNCc1cc(Cn2ccnc2NC)cc2c1C1(CC1)CN(C(C)c1ccc(F)c(OC)c1)C2=O.
What is the InChIKey of 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is IYABABKDVITXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-17(19-5-6-22(28)23(13-19)35-4)33-16-27(7-8-27)24-20(14-29-2)11-18(12-21(24)25(33)34)15-32-10-9-31-26(32)30-3/h5-6,9-13,17,29H,7-8,14-16H2,1-4H3,(H,30,31).
What are the key properties of 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 477.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-3-methoxyphenyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-5-(methylaminomethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 174193080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).