1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline

C35H44N4O4 — CID 169196948

IUPAC1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2C)n1.CCc1cc(C)c2c(c1)CCN(C(C)COC)C2
InChIInChI=1S/C19H19N3O3.C16H25NO/c1-4-25-18-15(19(23)24)11-20-22(18)17-10-6-9-16(21-17)14-8-5-7-12(2)13(14)3;1-5-14-8-12(2)16-10-17(13(3)11-18-4)7-6-15(16)9-14/h5-11H,4H2,1-3H3,(H,23,24);8-9,13H,5-7,10-11H2,1-4H3
InChIKeyOIQPHFNPFHLXLX-UHFFFAOYSA-N
MW584.76 g/mol
LogP6.60
Rot. Bonds9

About 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline

1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 169196948) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID169196948
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Name1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2C)n1.CCc1cc(C)c2c(c1)CCN(C(C)COC)C2
InChIInChI=1S/C19H19N3O3.C16H25NO/c1-4-25-18-15(19(23)24)11-20-22(18)17-10-6-9-16(21-17)14-8-5-7-12(2)13(14)3;1-5-14-8-12(2)16-10-17(13(3)11-18-4)7-6-15(16)9-14/h5-11H,4H2,1-3H3,(H,23,24);8-9,13H,5-7,10-11H2,1-4H3
InChIKeyOIQPHFNPFHLXLX-UHFFFAOYSA-N
XLogP6.60
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline (CID 169196948) is 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline is CCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2C)n1.CCc1cc(C)c2c(c1)CCN(C(C)COC)C2.
What is the InChIKey of 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OIQPHFNPFHLXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.C16H25NO/c1-4-25-18-15(19(23)24)11-20-22(18)17-10-6-9-16(21-17)14-8-5-7-12(2)13(14)3;1-5-14-8-12(2)16-10-17(13(3)11-18-4)7-6-15(16)9-14/h5-11H,4H2,1-3H3,(H,23,24);8-9,13H,5-7,10-11H2,1-4H3.
What are the key properties of 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline?
1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 584.76 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-ethoxypyrazole-4-carboxylic acid;6-ethyl-2-(1-methoxypropan-2-yl)-8-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 169196948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).