6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid

C37H35N7O4S — CID 155254145

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCN(C)CCOc1ccccc1Cc1[nH]ncc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C37H35N7O4S/c1-43(2)18-19-48-31-12-5-3-8-24(31)20-30-27(21-38-42-30)25-14-15-33(40-34(25)36(46)47)44-17-16-23-9-7-10-26(28(23)22-44)35(45)41-37-39-29-11-4-6-13-32(29)49-37/h3-15,21H,16-20,22H2,1-2H3,(H,38,42)(H,46,47)(H,39,41,45)
InChIKeyXBAAHQMBYIWSGL-UHFFFAOYSA-N
MW673.80 g/mol
LogP6.13
Rot. Bonds11

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 155254145) has the molecular formula C37H35N7O4S and a molecular weight of 673.80 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID155254145
Molecular FormulaC37H35N7O4S
Molecular Weight673.80 g/mol
Exact Mass673.25
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCN(C)CCOc1ccccc1Cc1[nH]ncc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C37H35N7O4S/c1-43(2)18-19-48-31-12-5-3-8-24(31)20-30-27(21-38-42-30)25-14-15-33(40-34(25)36(46)47)44-17-16-23-9-7-10-26(28(23)22-44)35(45)41-37-39-29-11-4-6-13-32(29)49-37/h3-15,21H,16-20,22H2,1-2H3,(H,38,42)(H,46,47)(H,39,41,45)
InChIKeyXBAAHQMBYIWSGL-UHFFFAOYSA-N
XLogP6.13
TPSA136.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
CID 71554079
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid
CID 175630310
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(2-piperidin-4-ylethoxy)phenyl]pyridine-2-carboxylic acid
CID 170312748
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 153489234
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[2-[1-(2-oxoethyl)piperidin-4-yl]ethoxy]phenyl]pyridine-2-carboxylic acid
CID 170312867
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[3-[1-(2-oxoethyl)piperidin-4-yl]propoxy]phenyl]pyridine-2-carboxylic acid;hydrochloride
CID 170313070
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxyphenyl)pyridine-2-carboxylic acid
CID 71553649
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 89498546
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(2-chloroethoxy)-2-methylphenyl]pyridine-2-carboxylate
CID 170321156
5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid
CID 170323695
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-chloro-3-cyclohexyloxyphenyl)pyridine-2-carboxylic acid
CID 71553817
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzoylpyrrol-3-yl)pyridine-2-carboxylic acid
CID 89498065

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-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-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid (CID 155254145) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-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-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-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-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid is CN(C)CCOc1ccccc1Cc1[nH]ncc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is XBAAHQMBYIWSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O4S/c1-43(2)18-19-48-31-12-5-3-8-24(31)20-30-27(21-38-42-30)25-14-15-33(40-34(25)36(46)47)44-17-16-23-9-7-10-26(28(23)22-44)35(45)41-37-39-29-11-4-6-13-32(29)49-37/h3-15,21H,16-20,22H2,1-2H3,(H,38,42)(H,46,47)(H,39,41,45).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 673.80 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-[5-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1H-pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155254145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).