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

C35H36N6O4S — CID 89497928

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1
InChIInChI=1S/C35H36N6O4S/c1-22-26(19-36-41(22)21-35(45-2)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)46-34/h4-5,8-14,19H,3,6-7,15-18,20-21H2,1-2H3,(H,43,44)(H,37,39,42)
InChIKeyOZWINUTYNCUQQL-UHFFFAOYSA-N
MW636.78 g/mol
LogP6.73
Rot. Bonds8

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-methoxycyclohexyl)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-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89497928) has the molecular formula C35H36N6O4S and a molecular weight of 636.78 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-methoxycyclohexyl)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-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89497928
Molecular FormulaC35H36N6O4S
Molecular Weight636.78 g/mol
Exact Mass636.25
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1
InChIInChI=1S/C35H36N6O4S/c1-22-26(19-36-41(22)21-35(45-2)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)46-34/h4-5,8-14,19H,3,6-7,15-18,20-21H2,1-2H3,(H,43,44)(H,37,39,42)
InChIKeyOZWINUTYNCUQQL-UHFFFAOYSA-N
XLogP6.73
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 56.73
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-methoxycyclohexyl)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
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 46837053
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

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-methoxycyclohexyl)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-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89497928) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-methoxycyclohexyl)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-methoxycyclohexyl)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-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is OZWINUTYNCUQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O4S/c1-22-26(19-36-41(22)21-35(45-2)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)46-34/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-[1-[(1-methoxycyclohexyl)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-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 636.78 g/mol, XLogP of 6.73, 8 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-methoxycyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89497928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).