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

C37H35N7O4S — CID 71553644

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCN(C)CCOc1cccc(Cn2cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cn2)c1
InChIInChI=1S/C37H35N7O4S/c1-42(2)17-18-48-27-9-5-7-24(19-27)21-44-22-26(20-38-44)28-13-14-33(40-34(28)36(46)47)43-16-15-25-8-6-10-29(30(25)23-43)35(45)41-37-39-31-11-3-4-12-32(31)49-37/h3-14,19-20,22H,15-18,21,23H2,1-2H3,(H,46,47)(H,39,41,45)
InChIKeyZQODOCMKSVFZBR-UHFFFAOYSA-N
MW673.80 g/mol
LogP6.06
Rot. Bonds11

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553644) 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-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]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-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71553644
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-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCN(C)CCOc1cccc(Cn2cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cn2)c1
InChIInChI=1S/C37H35N7O4S/c1-42(2)17-18-48-27-9-5-7-24(19-27)21-44-22-26(20-38-44)28-13-14-33(40-34(28)36(46)47)43-16-15-25-8-6-10-29(30(25)23-43)35(45)41-37-39-31-11-3-4-12-32(31)49-37/h3-14,19-20,22H,15-18,21,23H2,1-2H3,(H,46,47)(H,39,41,45)
InChIKeyZQODOCMKSVFZBR-UHFFFAOYSA-N
XLogP6.06
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]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-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553644) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]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-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]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-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is CN(C)CCOc1cccc(Cn2cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cn2)c1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is ZQODOCMKSVFZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O4S/c1-42(2)17-18-48-27-9-5-7-24(19-27)21-44-22-26(20-38-44)28-13-14-33(40-34(28)36(46)47)43-16-15-25-8-6-10-29(30(25)23-43)35(45)41-37-39-31-11-3-4-12-32(31)49-37/h3-14,19-20,22H,15-18,21,23H2,1-2H3,(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-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 673.80 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).