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

C35H36N6O3S — CID 71553480

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1CCCCC1
InChIInChI=1S/C35H36N6O3S/c1-2-29-26(19-36-41(29)20-22-9-4-3-5-10-22)24-15-16-31(38-32(24)34(43)44)40-18-17-23-11-8-12-25(27(23)21-40)33(42)39-35-37-28-13-6-7-14-30(28)45-35/h6-8,11-16,19,22H,2-5,9-10,17-18,20-21H2,1H3,(H,43,44)(H,37,39,42)
InChIKeyUERLGZLALBYNQQ-UHFFFAOYSA-N
MW620.78 g/mol
LogP7.21
Rot. Bonds8

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553480) 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-[1-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71553480
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-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1CCCCC1
InChIInChI=1S/C35H36N6O3S/c1-2-29-26(19-36-41(29)20-22-9-4-3-5-10-22)24-15-16-31(38-32(24)34(43)44)40-18-17-23-11-8-12-25(27(23)21-40)33(42)39-35-37-28-13-6-7-14-30(28)45-35/h6-8,11-16,19,22H,2-5,9-10,17-18,20-21H2,1H3,(H,43,44)(H,37,39,42)
InChIKeyUERLGZLALBYNQQ-UHFFFAOYSA-N
XLogP7.21
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553480) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid is CCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is UERLGZLALBYNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3S/c1-2-29-26(19-36-41(29)20-22-9-4-3-5-10-22)24-15-16-31(38-32(24)34(43)44)40-18-17-23-11-8-12-25(27(23)21-40)33(42)39-35-37-28-13-6-7-14-30(28)45-35/h6-8,11-16,19,22H,2-5,9-10,17-18,20-21H2,1H3,(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-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 620.78 g/mol, XLogP of 7.21, 8 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-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).