A1BEH

2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide

Created:2024-10-28
Last modified:  2025-01-22

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count3
Bond Count73
Aromatic Bond Count22
2D diagram of A1BEH
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Chemical Component Summary

Name2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
Systematic Name (OpenEye OEToolkits)2-methyl-5-[(1~{R},4~{R})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-~{N}-[(1~{R})-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide
FormulaC29 H32 N6 O
Molecular Weight480.604
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC2CC1CN2C
SMILESCACTVS3.385C[CH](NC(=O)c1cc(ccc1C)N2C[CH]3C[CH]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6
SMILESOpenEye OEToolkits3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CC6CC5CN6C
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3C[C@@H]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6C[C@@H]5CN6C
InChIInChI1.06 InChI=1S/C29H32N6O/c1-18-9-10-21(35-17-22-11-23(35)16-33(22)3)12-25(18)29(36)31-19(2)26-13-28(20-14-30-34(4)15-20)32-27-8-6-5-7-24(26)27/h5-10,12-15,19,22-23H,11,16-17H2,1-4H3,(H,31,36)
InChIKeyInChI1.06 HKTFSEIFOQWRES-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 172071677