1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one

C32H33ClN2O5 — CID 167640858

IUPAC1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
SMILESCOc1cc2c(cc1OCCc1cc(O)cc(Cl)c1)C(c1ccc(C)cc1C)N(C(=O)CCc1cocn1)CC2
InChIInChI=1S/C32H33ClN2O5/c1-20-4-6-27(21(2)12-20)32-28-17-30(40-11-9-22-13-24(33)16-26(36)14-22)29(38-3)15-23(28)8-10-35(32)31(37)7-5-25-18-39-19-34-25/h4,6,12-19,32,36H,5,7-11H2,1-3H3
InChIKeyRMFRRGDZKCSUND-UHFFFAOYSA-N
MW561.08 g/mol
LogP6.39
Rot. Bonds9

About 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one

1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one (PubChem CID 167640858) has the molecular formula C32H33ClN2O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
PubChem CID167640858
Molecular FormulaC32H33ClN2O5
Molecular Weight561.08 g/mol
Exact Mass560.21
IUPAC Name1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
SMILESCOc1cc2c(cc1OCCc1cc(O)cc(Cl)c1)C(c1ccc(C)cc1C)N(C(=O)CCc1cocn1)CC2
InChIInChI=1S/C32H33ClN2O5/c1-20-4-6-27(21(2)12-20)32-28-17-30(40-11-9-22-13-24(33)16-26(36)14-22)29(38-3)15-23(28)8-10-35(32)31(37)7-5-25-18-39-19-34-25/h4,6,12-19,32,36H,5,7-11H2,1-3H3
InChIKeyRMFRRGDZKCSUND-UHFFFAOYSA-N
XLogP6.39
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one with MolForge

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Related Compounds

1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 162258771
1-(2,4-dimethylphenyl)-7-[2-(3-hydroxy-5-methoxyphenyl)ethoxy]-6-methoxy-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155471754
1-[7-[2-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 167680985
7-[2-(3-carboxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;1-(2,4-dimethylphenyl)-7-[2-(3-hydroxyphenyl)ethoxy]-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]benzoic acid;1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide;1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 157444360
1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 159088899
1-[7-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridin-4-ylpropan-1-one
CID 157323921
1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 161309947
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 162258769
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167615277
3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol
CID 166812276
7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155471920
methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 142620458

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?
The IUPAC name of 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one (CID 167640858) is 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?
The canonical SMILES for 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one is COc1cc2c(cc1OCCc1cc(O)cc(Cl)c1)C(c1ccc(C)cc1C)N(C(=O)CCc1cocn1)CC2.
What is the InChIKey of 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?
The InChIKey is RMFRRGDZKCSUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O5/c1-20-4-6-27(21(2)12-20)32-28-17-30(40-11-9-22-13-24(33)16-26(36)14-22)29(38-3)15-23(28)8-10-35(32)31(37)7-5-25-18-39-19-34-25/h4,6,12-19,32,36H,5,7-11H2,1-3H3.
What are the key properties of 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?
1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one has a molecular weight of 561.08 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 167640858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).