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

C36H38N6O5S — CID 89497910

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCO)CCCCC1
InChIInChI=1S/C36H38N6O5S/c1-23-27(20-37-42(23)22-36(47-19-18-43)15-5-2-6-16-36)25-12-13-31(39-32(25)34(45)46)41-17-14-24-8-7-9-26(28(24)21-41)33(44)40-35-38-29-10-3-4-11-30(29)48-35/h3-4,7-13,20,43H,2,5-6,14-19,21-22H2,1H3,(H,45,46)(H,38,40,44)
InChIKeyQTDHFNWYZXYUOP-UHFFFAOYSA-N
MW666.80 g/mol
LogP6.09
Rot. Bonds10

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-hydroxyethoxy)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-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89497910) has the molecular formula C36H38N6O5S and a molecular weight of 666.80 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-hydroxyethoxy)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-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89497910
Molecular FormulaC36H38N6O5S
Molecular Weight666.80 g/mol
Exact Mass666.26
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCO)CCCCC1
InChIInChI=1S/C36H38N6O5S/c1-23-27(20-37-42(23)22-36(47-19-18-43)15-5-2-6-16-36)25-12-13-31(39-32(25)34(45)46)41-17-14-24-8-7-9-26(28(24)21-41)33(44)40-35-38-29-10-3-4-11-30(29)48-35/h3-4,7-13,20,43H,2,5-6,14-19,21-22H2,1H3,(H,45,46)(H,38,40,44)
InChIKeyQTDHFNWYZXYUOP-UHFFFAOYSA-N
XLogP6.09
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-hydroxyethoxy)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-[[1-(2-hydroxyethoxy)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-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89497910) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-hydroxyethoxy)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-[[1-(2-hydroxyethoxy)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-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(OCCO)CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is QTDHFNWYZXYUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O5S/c1-23-27(20-37-42(23)22-36(47-19-18-43)15-5-2-6-16-36)25-12-13-31(39-32(25)34(45)46)41-17-14-24-8-7-9-26(28(24)21-41)33(44)40-35-38-29-10-3-4-11-30(29)48-35/h3-4,7-13,20,43H,2,5-6,14-19,21-22H2,1H3,(H,45,46)(H,38,40,44).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-hydroxyethoxy)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-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 666.80 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 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-[[1-(2-hydroxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89497910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).