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

C35H38N4O6 — CID 66547532

IUPAC1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3CCC(=O)O)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
InChIInChI=1S/C35H38N4O6/c1-22-5-3-6-28(29-7-4-8-30(36-29)33-23(2)32(35(42)43)37-39(33)16-12-31(40)41)34(22)45-21-24-9-10-26-20-38(15-11-25(26)19-24)27-13-17-44-18-14-27/h3-10,19,27H,11-18,20-21H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyLYOZBYCFBSWRRT-UHFFFAOYSA-N
MW610.71 g/mol
LogP5.52
Rot. Bonds10

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

1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 66547532) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID66547532
Molecular FormulaC35H38N4O6
Molecular Weight610.71 g/mol
Exact Mass610.28
IUPAC Name1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3CCC(=O)O)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
InChIInChI=1S/C35H38N4O6/c1-22-5-3-6-28(29-7-4-8-30(36-29)33-23(2)32(35(42)43)37-39(33)16-12-31(40)41)34(22)45-21-24-9-10-26-20-38(15-11-25(26)19-24)27-13-17-44-18-14-27/h3-10,19,27H,11-18,20-21H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyLYOZBYCFBSWRRT-UHFFFAOYSA-N
XLogP5.52
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 66547532) is 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3CCC(=O)O)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.
What is the InChIKey of 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is LYOZBYCFBSWRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-22-5-3-6-28(29-7-4-8-30(36-29)33-23(2)32(35(42)43)37-39(33)16-12-31(40)41)34(22)45-21-24-9-10-26-20-38(15-11-25(26)19-24)27-13-17-44-18-14-27/h3-10,19,27H,11-18,20-21H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 610.71 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-4-methyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66547532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).