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

C39H44N6O6S2 — CID 89498012

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCS(C)(=O)=O)CCCC(C)(C)C1
InChIInChI=1S/C39H44N6O6S2/c1-25-29(21-40-45(25)24-39(51-19-20-53(4,49)50)17-8-16-38(2,3)23-39)27-13-14-33(42-34(27)36(47)48)44-18-15-26-9-7-10-28(30(26)22-44)35(46)43-37-41-31-11-5-6-12-32(31)52-37/h5-7,9-14,21H,8,15-20,22-24H2,1-4H3,(H,47,48)(H,41,43,46)
InChIKeyYAPPRYLJJFBFDI-UHFFFAOYSA-N
MW756.95 g/mol
LogP6.78
Rot. Bonds11

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498012) has the molecular formula C39H44N6O6S2 and a molecular weight of 756.95 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498012
Molecular FormulaC39H44N6O6S2
Molecular Weight756.95 g/mol
Exact Mass756.28
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCS(C)(=O)=O)CCCC(C)(C)C1
InChIInChI=1S/C39H44N6O6S2/c1-25-29(21-40-45(25)24-39(51-19-20-53(4,49)50)17-8-16-38(2,3)23-39)27-13-14-33(42-34(27)36(47)48)44-18-15-26-9-7-10-28(30(26)22-44)35(46)43-37-41-31-11-5-6-12-32(31)52-37/h5-7,9-14,21H,8,15-20,22-24H2,1-4H3,(H,47,48)(H,41,43,46)
InChIKeyYAPPRYLJJFBFDI-UHFFFAOYSA-N
XLogP6.78
TPSA156.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498012) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCS(C)(=O)=O)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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is YAPPRYLJJFBFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O6S2/c1-25-29(21-40-45(25)24-39(51-19-20-53(4,49)50)17-8-16-38(2,3)23-39)27-13-14-33(42-34(27)36(47)48)44-18-15-26-9-7-10-28(30(26)22-44)35(46)43-37-41-31-11-5-6-12-32(31)52-37/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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 756.95 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 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-[[3,3-dimethyl-1-(2-methylsulfonylethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).