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

C32H35N3O6 — CID 155471754

IUPAC1-(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
SMILESCOc1cc(O)cc(CCOc2cc3c(cc2OC)CCN(C(=O)NCc2cocn2)C3c2ccc(C)cc2C)c1
InChIInChI=1S/C32H35N3O6/c1-20-5-6-27(21(2)11-20)31-28-16-30(41-10-8-22-12-25(36)15-26(13-22)38-3)29(39-4)14-23(28)7-9-35(31)32(37)33-17-24-18-40-19-34-24/h5-6,11-16,18-19,31,36H,7-10,17H2,1-4H3,(H,33,37)
InChIKeyMLUCXWWPKLBDBN-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.49
Rot. Bonds9

About 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

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 (PubChem CID 155471754) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID155471754
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name1-(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
SMILESCOc1cc(O)cc(CCOc2cc3c(cc2OC)CCN(C(=O)NCc2cocn2)C3c2ccc(C)cc2C)c1
InChIInChI=1S/C32H35N3O6/c1-20-5-6-27(21(2)11-20)31-28-16-30(41-10-8-22-12-25(36)15-26(13-22)38-3)29(39-4)14-23(28)7-9-35(31)32(37)33-17-24-18-40-19-34-24/h5-6,11-16,18-19,31,36H,7-10,17H2,1-4H3,(H,33,37)
InChIKeyMLUCXWWPKLBDBN-UHFFFAOYSA-N
XLogP5.49
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 142620458
1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620498
7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155329434
1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620459
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620496
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
3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol
CID 166812276
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-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 161309947

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(O)cc(CCOc2cc3c(cc2OC)CCN(C(=O)NCc2cocn2)C3c2ccc(C)cc2C)c1.
What is the InChIKey of 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?
The InChIKey is MLUCXWWPKLBDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-20-5-6-27(21(2)11-20)31-28-16-30(41-10-8-22-12-25(36)15-26(13-22)38-3)29(39-4)14-23(28)7-9-35(31)32(37)33-17-24-18-40-19-34-24/h5-6,11-16,18-19,31,36H,7-10,17H2,1-4H3,(H,33,37).
What are the key properties of 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?
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 has a molecular weight of 557.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155471754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).