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

C35H31FN4O4S — CID 71543345

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cccc(OC4CCCCC4)c3F)c(C(=O)O)n1)CC2
InChIInChI=1S/C35H31FN4O4S/c36-31-23(11-7-14-28(31)44-22-9-2-1-3-10-22)24-16-17-30(38-32(24)34(42)43)40-19-18-21-8-6-12-25(26(21)20-40)33(41)39-35-37-27-13-4-5-15-29(27)45-35/h4-8,11-17,22H,1-3,9-10,18-20H2,(H,42,43)(H,37,39,41)
InChIKeyYKHIMPDWJUHMMS-UHFFFAOYSA-N
MW622.72 g/mol
LogP7.72
Rot. Bonds7

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid (PubChem CID 71543345) has the molecular formula C35H31FN4O4S and a molecular weight of 622.72 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid
PubChem CID71543345
Molecular FormulaC35H31FN4O4S
Molecular Weight622.72 g/mol
Exact Mass622.21
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cccc(OC4CCCCC4)c3F)c(C(=O)O)n1)CC2
InChIInChI=1S/C35H31FN4O4S/c36-31-23(11-7-14-28(31)44-22-9-2-1-3-10-22)24-16-17-30(38-32(24)34(42)43)40-19-18-21-8-6-12-25(26(21)20-40)33(41)39-35-37-27-13-4-5-15-29(27)45-35/h4-8,11-17,22H,1-3,9-10,18-20H2,(H,42,43)(H,37,39,41)
InChIKeyYKHIMPDWJUHMMS-UHFFFAOYSA-N
XLogP7.72
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)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-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid (CID 71543345) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)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-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cccc(OC4CCCCC4)c3F)c(C(=O)O)n1)CC2.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid?
The InChIKey is YKHIMPDWJUHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O4S/c36-31-23(11-7-14-28(31)44-22-9-2-1-3-10-22)24-16-17-30(38-32(24)34(42)43)40-19-18-21-8-6-12-25(26(21)20-40)33(41)39-35-37-27-13-4-5-15-29(27)45-35/h4-8,11-17,22H,1-3,9-10,18-20H2,(H,42,43)(H,37,39,41).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid has a molecular weight of 622.72 g/mol, XLogP of 7.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-cyclohexyloxy-2-fluorophenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 71543345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).