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

C32H34N4O4 — CID 66546830

IUPAC5-methyl-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C)n2)c1
InChIInChI=1S/C32H34N4O4/c1-21-6-9-30(27(16-21)29-4-3-5-31(34-29)36-22(2)28(18-33-36)32(37)38)40-20-23-7-8-25-19-35(13-10-24(25)17-23)26-11-14-39-15-12-26/h3-9,16-18,26H,10-15,19-20H2,1-2H3,(H,37,38)
InChIKeyIVYHUNHUZXGRMO-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.37
Rot. Bonds7

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

5-methyl-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 66546830) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 5-methyl-1-[6-[5-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-methyl-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID66546830
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name5-methyl-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C)n2)c1
InChIInChI=1S/C32H34N4O4/c1-21-6-9-30(27(16-21)29-4-3-5-31(34-29)36-22(2)28(18-33-36)32(37)38)40-20-23-7-8-25-19-35(13-10-24(25)17-23)26-11-14-39-15-12-26/h3-9,16-18,26H,10-15,19-20H2,1-2H3,(H,37,38)
InChIKeyIVYHUNHUZXGRMO-UHFFFAOYSA-N
XLogP5.37
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[6-[5-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-methyl-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 66546830) is 5-methyl-1-[6-[5-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-methyl-1-[6-[5-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-methyl-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C)n2)c1.
What is the InChIKey of 5-methyl-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is IVYHUNHUZXGRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-21-6-9-30(27(16-21)29-4-3-5-31(34-29)36-22(2)28(18-33-36)32(37)38)40-20-23-7-8-25-19-35(13-10-24(25)17-23)26-11-14-39-15-12-26/h3-9,16-18,26H,10-15,19-20H2,1-2H3,(H,37,38).
What are the key properties of 5-methyl-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-methyl-1-[6-[5-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 538.65 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[6-[5-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 66546830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).