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

C36H38N2O4 — CID 157323921

IUPAC1-[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
SMILESCOc1cc2c(cc1OCCc1ccc3c(c1)CCO3)C(c1ccc(C)cc1C)N(C(=O)CCc1ccncc1)CC2
InChIInChI=1S/C36H38N2O4/c1-24-4-7-30(25(2)20-24)36-31-23-34(42-18-13-27-5-8-32-29(21-27)14-19-41-32)33(40-3)22-28(31)12-17-38(36)35(39)9-6-26-10-15-37-16-11-26/h4-5,7-8,10-11,15-16,20-23,36H,6,9,12-14,17-19H2,1-3H3
InChIKeyXTBWCPUMEGEXGS-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.37
Rot. Bonds9

About 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

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 (PubChem CID 157323921) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157323921
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Name1-[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
SMILESCOc1cc2c(cc1OCCc1ccc3c(c1)CCO3)C(c1ccc(C)cc1C)N(C(=O)CCc1ccncc1)CC2
InChIInChI=1S/C36H38N2O4/c1-24-4-7-30(25(2)20-24)36-31-23-34(42-18-13-27-5-8-32-29(21-27)14-19-41-32)33(40-3)22-28(31)12-17-38(36)35(39)9-6-26-10-15-37-16-11-26/h4-5,7-8,10-11,15-16,20-23,36H,6,9,12-14,17-19H2,1-3H3
InChIKeyXTBWCPUMEGEXGS-UHFFFAOYSA-N
XLogP6.37
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167615277
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-[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
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-[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-(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
1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167618541
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620496
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OCCc1ccc3c(c1)CCO3)C(c1ccc(C)cc1C)N(C(=O)CCc1ccncc1)CC2.
What is the InChIKey of 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?
The InChIKey is XTBWCPUMEGEXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-24-4-7-30(25(2)20-24)36-31-23-34(42-18-13-27-5-8-32-29(21-27)14-19-41-32)33(40-3)22-28(31)12-17-38(36)35(39)9-6-26-10-15-37-16-11-26/h4-5,7-8,10-11,15-16,20-23,36H,6,9,12-14,17-19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 562.71 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157323921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).