2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C26H32N2O4 — CID 93335968

IUPAC2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCC(C)C(=O)N1CCc2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C26H32N2O4/c1-18(2)25(29)28-12-11-20-9-10-22(17-23(20)24(28)21-7-5-4-6-8-21)32-19(3)26(30)27-13-15-31-16-14-27/h4-10,17-19,24H,11-16H2,1-3H3/t19-,24-/m0/s1
InChIKeyOYHLTNKTWZCCDQ-CYFREDJKSA-N
MW436.55 g/mol
LogP3.44
Rot. Bonds5

About 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 93335968) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID93335968
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCC(C)C(=O)N1CCc2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C26H32N2O4/c1-18(2)25(29)28-12-11-20-9-10-22(17-23(20)24(28)21-7-5-4-6-8-21)32-19(3)26(30)27-13-15-31-16-14-27/h4-10,17-19,24H,11-16H2,1-3H3/t19-,24-/m0/s1
InChIKeyOYHLTNKTWZCCDQ-CYFREDJKSA-N
XLogP3.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide
CID 93335792
(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991
1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 42860515
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46058051
(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334546
(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one
CID 93336538
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 93335359
(2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 93336131
2-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057950
(2S)-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 93336289
2-methyl-1-[(1S)-1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 93337280

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 93335968) is 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CC(C)C(=O)N1CCc2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2[C@@H]1c1ccccc1.
What is the InChIKey of 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is OYHLTNKTWZCCDQ-CYFREDJKSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-18(2)25(29)28-12-11-20-9-10-22(17-23(20)24(28)21-7-5-4-6-8-21)32-19(3)26(30)27-13-15-31-16-14-27/h4-10,17-19,24H,11-16H2,1-3H3/t19-,24-/m0/s1.
What are the key properties of 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 436.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 93335968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).