3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C29H33N3O4S — CID 46058082

IUPAC3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCc2ccc(OCc3nc(C(=O)N4CCOCC4)cs3)cc2C1c1ccccc1
InChIInChI=1S/C29H33N3O4S/c1-20(2)16-27(33)32-11-10-21-8-9-23(17-24(21)28(32)22-6-4-3-5-7-22)36-18-26-30-25(19-37-26)29(34)31-12-14-35-15-13-31/h3-9,17,19-20,28H,10-16,18H2,1-2H3
InChIKeyVYQACOXWBZWEED-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.71
Rot. Bonds7

About 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 46058082) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID46058082
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCc2ccc(OCc3nc(C(=O)N4CCOCC4)cs3)cc2C1c1ccccc1
InChIInChI=1S/C29H33N3O4S/c1-20(2)16-27(33)32-11-10-21-8-9-23(17-24(21)28(32)22-6-4-3-5-7-22)36-18-26-30-25(19-37-26)29(34)31-12-14-35-15-13-31/h3-9,17,19-20,28H,10-16,18H2,1-2H3
InChIKeyVYQACOXWBZWEED-UHFFFAOYSA-N
XLogP4.71
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 93335748
N-(2-methoxyethyl)-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 46057454
2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46057451
[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
CID 98406902
N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42860460
1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 92987902
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 42860544
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 42860162
N-(4-methoxyphenyl)-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1,3-thiazole-4-carboxamide
CID 42859812
morpholin-4-yl-[2-(phenoxymethyl)-1,3-thiazol-4-yl]methanone
CID 24712645
1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 93335851
N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42860617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 46058082) is 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CC(C)CC(=O)N1CCc2ccc(OCc3nc(C(=O)N4CCOCC4)cs3)cc2C1c1ccccc1.
What is the InChIKey of 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is VYQACOXWBZWEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-20(2)16-27(33)32-11-10-21-8-9-23(17-24(21)28(32)22-6-4-3-5-7-22)36-18-26-30-25(19-37-26)29(34)31-12-14-35-15-13-31/h3-9,17,19-20,28H,10-16,18H2,1-2H3.
What are the key properties of 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 519.67 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 46058082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).