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

C39H44N6O4S — CID 89498022

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCC(C)(C)C1
InChIInChI=1S/C39H44N6O4S/c1-25-29(21-40-45(25)24-39(18-20-49-4)17-8-16-38(2,3)23-39)27-13-14-33(42-34(27)36(47)48)44-19-15-26-9-7-10-28(30(26)22-44)35(46)43-37-41-31-11-5-6-12-32(31)50-37/h5-7,9-14,21H,8,15-20,22-24H2,1-4H3,(H,47,48)(H,41,43,46)
InChIKeyNGTYPVHIIBMRLE-UHFFFAOYSA-N
MW692.89 g/mol
LogP8.00
Rot. Bonds10

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]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-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498022) has the molecular formula C39H44N6O4S and a molecular weight of 692.89 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]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-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498022
Molecular FormulaC39H44N6O4S
Molecular Weight692.89 g/mol
Exact Mass692.31
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCC(C)(C)C1
InChIInChI=1S/C39H44N6O4S/c1-25-29(21-40-45(25)24-39(18-20-49-4)17-8-16-38(2,3)23-39)27-13-14-33(42-34(27)36(47)48)44-19-15-26-9-7-10-28(30(26)22-44)35(46)43-37-41-31-11-5-6-12-32(31)50-37/h5-7,9-14,21H,8,15-20,22-24H2,1-4H3,(H,47,48)(H,41,43,46)
InChIKeyNGTYPVHIIBMRLE-UHFFFAOYSA-N
XLogP8.00
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[8-(1,3-Benzothiazol-2-Ylcarbamoyl)-3,4-Dihydroisoquinolin-2(1h)-Yl]-5-{3-[4-(1h-Pyrazolo[3,4-D]pyrimidin-1-Yl)phenoxy]propyl}-1,3-Thiazole-4-Carboxylic Acid
CID 46836862
A-1331852
CID 71565985
6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
CID 71553299
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-pyrazol-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 46836168
2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(4-(3-(dimethylamino)propylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy)propyl)thiazole-4-carboxylic acid
CID 46836305
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553298
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553554
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553645
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553724
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 71554169
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 71566219
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid
CID 89498367

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-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]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-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498022) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]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-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]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-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCC(C)(C)C1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is NGTYPVHIIBMRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O4S/c1-25-29(21-40-45(25)24-39(18-20-49-4)17-8-16-38(2,3)23-39)27-13-14-33(42-34(27)36(47)48)44-19-15-26-9-7-10-28(30(26)22-44)35(46)43-37-41-31-11-5-6-12-32(31)50-37/h5-7,9-14,21H,8,15-20,22-24H2,1-4H3,(H,47,48)(H,41,43,46).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]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-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 692.89 g/mol, XLogP of 8.00, 10 rotatable bonds, 2 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-[1-[[1-(2-methoxyethyl)-3,3-dimethylcyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).