5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C32H34N4O5 — CID 73441937

IUPAC5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C32H34N4O5/c1-21-5-3-6-26(28-7-4-8-29(34-28)36-31(39-2)27(18-33-36)32(37)38)30(21)41-20-22-9-10-24-19-35(14-11-23(24)17-22)25-12-15-40-16-13-25/h3-10,17-18,25H,11-16,19-20H2,1-2H3,(H,37,38)
InChIKeyLDFDNNJERLSVKO-UHFFFAOYSA-N
MW554.65 g/mol
LogP5.07
Rot. Bonds8

About 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 73441937) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID73441937
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C32H34N4O5/c1-21-5-3-6-26(28-7-4-8-29(34-28)36-31(39-2)27(18-33-36)32(37)38)30(21)41-20-22-9-10-24-19-35(14-11-23(24)17-22)25-12-15-40-16-13-25/h3-10,17-18,25H,11-16,19-20H2,1-2H3,(H,37,38)
InChIKeyLDFDNNJERLSVKO-UHFFFAOYSA-N
XLogP5.07
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 118626261
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclohexen-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626306
1-[6-[2-[[4-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]cyclopenten-1-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626310
1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 130199857
US10550102, Example 5-8
CID 130199886
US10550102, Example 5-2
CID 130199916
US10550102, Example 5-4
CID 130200004
US10550102, Example 5-7
CID 130199876
US10550102, Example 5-6
CID 130199957
5-Ethoxy-1-(6-(3-methyl-2-(5-methyl-2-(tetrahydro-pyran-4-yl)-1,2,3,4-tetrahydro-isoquinolin-6-ylmethoxy)-phenyl)-pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 89992620
US10550102, Example 5-5
CID 130199856
1-[6-[2-[[4-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 46897137

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 73441937) is 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.
What is the InChIKey of 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is LDFDNNJERLSVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-21-5-3-6-26(28-7-4-8-29(34-28)36-31(39-2)27(18-33-36)32(37)38)30(21)41-20-22-9-10-24-19-35(14-11-23(24)17-22)25-12-15-40-16-13-25/h3-10,17-18,25H,11-16,19-20H2,1-2H3,(H,37,38).
What are the key properties of 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 554.65 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 73441937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).