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

C35H36N6O3S — CID 71553557

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(C)CCCCC1
InChIInChI=1S/C35H36N6O3S/c1-22-26(19-36-41(22)21-35(2)16-6-3-7-17-35)24-13-14-30(38-31(24)33(43)44)40-18-15-23-9-8-10-25(27(23)20-40)32(42)39-34-37-28-11-4-5-12-29(28)45-34/h4-5,8-14,19H,3,6-7,15-18,20-21H2,1-2H3,(H,43,44)(H,37,39,42)
InChIKeyXKWOGPRRCOBWST-UHFFFAOYSA-N
MW620.78 g/mol
LogP7.35
Rot. Bonds7

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553557) has the molecular formula C35H36N6O3S and a molecular weight of 620.78 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)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-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71553557
Molecular FormulaC35H36N6O3S
Molecular Weight620.78 g/mol
Exact Mass620.26
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(C)CCCCC1
InChIInChI=1S/C35H36N6O3S/c1-22-26(19-36-41(22)21-35(2)16-6-3-7-17-35)24-13-14-30(38-31(24)33(43)44)40-18-15-23-9-8-10-25(27(23)20-40)32(42)39-34-37-28-11-4-5-12-29(28)45-34/h4-5,8-14,19H,3,6-7,15-18,20-21H2,1-2H3,(H,43,44)(H,37,39,42)
InChIKeyXKWOGPRRCOBWST-UHFFFAOYSA-N
XLogP7.35
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-1-[(1-methylcyclohexyl)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-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553557) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)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-[5-methyl-1-[(1-methylcyclohexyl)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-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(C)CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is XKWOGPRRCOBWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3S/c1-22-26(19-36-41(22)21-35(2)16-6-3-7-17-35)24-13-14-30(38-31(24)33(43)44)40-18-15-23-9-8-10-25(27(23)20-40)32(42)39-34-37-28-11-4-5-12-29(28)45-34/h4-5,8-14,19H,3,6-7,15-18,20-21H2,1-2H3,(H,43,44)(H,37,39,42).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 620.78 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).