6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C39H38N6O6S — CID 71553647

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCC(C)(CO)CO
InChIInChI=1S/C39H38N6O6S/c1-24-29(18-40-45(24)19-26-8-3-5-12-32(26)51-23-39(2,21-46)22-47)27-14-15-34(42-35(27)37(49)50)44-17-16-25-9-7-10-28(30(25)20-44)36(48)43-38-41-31-11-4-6-13-33(31)52-38/h3-15,18,46-47H,16-17,19-23H2,1-2H3,(H,49,50)(H,41,43,48)
InChIKeyDRZFSIXAJSILHC-UHFFFAOYSA-N
MW718.84 g/mol
LogP5.79
Rot. Bonds12

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553647) has the molecular formula C39H38N6O6S and a molecular weight of 718.84 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71553647
Molecular FormulaC39H38N6O6S
Molecular Weight718.84 g/mol
Exact Mass718.26
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCC(C)(CO)CO
InChIInChI=1S/C39H38N6O6S/c1-24-29(18-40-45(24)19-26-8-3-5-12-32(26)51-23-39(2,21-46)22-47)27-14-15-34(42-35(27)37(49)50)44-17-16-25-9-7-10-28(30(25)20-44)36(48)43-38-41-31-11-4-6-13-33(31)52-38/h3-15,18,46-47H,16-17,19-23H2,1-2H3,(H,49,50)(H,41,43,48)
InChIKeyDRZFSIXAJSILHC-UHFFFAOYSA-N
XLogP5.79
TPSA162.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553647) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCC(C)(CO)CO.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is DRZFSIXAJSILHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O6S/c1-24-29(18-40-45(24)19-26-8-3-5-12-32(26)51-23-39(2,21-46)22-47)27-14-15-34(42-35(27)37(49)50)44-17-16-25-9-7-10-28(30(25)20-44)36(48)43-38-41-31-11-4-6-13-33(31)52-38/h3-15,18,46-47H,16-17,19-23H2,1-2H3,(H,49,50)(H,41,43,48).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 718.84 g/mol, XLogP of 5.79, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).