3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one

C33H37F3N4O5 — CID 147072373

IUPAC3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one
SMILESCc1noc([C@@H]2CC2C(=O)CCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(CC(=O)N2[C@H](C)COC[C@H]2C)CC3)n1
InChIInChI=1S/C33H37F3N4O5/c1-19-17-43-18-20(2)40(19)31(42)16-39-12-11-26-25(23-5-4-6-24(13-23)44-33(34,35)36)9-7-22(29(26)15-39)8-10-30(41)27-14-28(27)32-37-21(3)38-45-32/h4-7,9,13,19-20,27-28H,8,10-12,14-18H2,1-3H3/t19-,20-,27?,28-/m1/s1
InChIKeyBFHLTDBEBLYLFQ-LRQSJXCMSA-N
MW626.68 g/mol
LogP5.24
Rot. Bonds9

About 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one

3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one (PubChem CID 147072373) has the molecular formula C33H37F3N4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one.

Molecular Properties

Compound Name3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one
PubChem CID147072373
Molecular FormulaC33H37F3N4O5
Molecular Weight626.68 g/mol
Exact Mass626.27
IUPAC Name3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one
SMILESCc1noc([C@@H]2CC2C(=O)CCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(CC(=O)N2[C@H](C)COC[C@H]2C)CC3)n1
InChIInChI=1S/C33H37F3N4O5/c1-19-17-43-18-20(2)40(19)31(42)16-39-12-11-26-25(23-5-4-6-24(13-23)44-33(34,35)36)9-7-22(29(26)15-39)8-10-30(41)27-14-28(27)32-37-21(3)38-45-32/h4-7,9,13,19-20,27-28H,8,10-12,14-18H2,1-3H3/t19-,20-,27?,28-/m1/s1
InChIKeyBFHLTDBEBLYLFQ-LRQSJXCMSA-N
XLogP5.24
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one with MolForge

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Related Compounds

trans-(1R,2R)-N-[[2-(2-amino-2-oxoethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
CID 130449104
8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-N-(oxetan-3-yl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130449296
trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 130449063
(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 130473896
N-[[2-[(1-ethylimidazol-2-yl)methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
CID 130449191
N-[[2-(2-hydroxy-2-methylpropanoyl)-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
CID 130449007
N-(1,1-dihydroxy-3-methylthiolan-3-yl)-8-[[[(1S,2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130449339
cis-(1R,2S)-N-[[5-(3-methoxyphenyl)-2-(3-methyloxetan-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxamide
CID 130449028
methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 161048467
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 126783379
N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130448881
trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449224

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one?
The IUPAC name of 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one (CID 147072373) is 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one.
What is the SMILES notation for 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one?
The canonical SMILES for 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one is Cc1noc([C@@H]2CC2C(=O)CCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(CC(=O)N2[C@H](C)COC[C@H]2C)CC3)n1.
What is the InChIKey of 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one?
The InChIKey is BFHLTDBEBLYLFQ-LRQSJXCMSA-N. The full InChI is InChI=1S/C33H37F3N4O5/c1-19-17-43-18-20(2)40(19)31(42)16-39-12-11-26-25(23-5-4-6-24(13-23)44-33(34,35)36)9-7-22(29(26)15-39)8-10-30(41)27-14-28(27)32-37-21(3)38-45-32/h4-7,9,13,19-20,27-28H,8,10-12,14-18H2,1-3H3/t19-,20-,27?,28-/m1/s1.
What are the key properties of 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one?
3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one has a molecular weight of 626.68 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-oxoethyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]-1-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]propan-1-one is sourced from PubChem (CID 147072373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).