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

C34H25N7O3S — CID 71553727

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESN#Cc1cccc(Cn2cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cn2)c1
InChIInChI=1S/C34H25N7O3S/c35-16-21-5-3-6-22(15-21)18-41-19-24(17-36-41)25-11-12-30(38-31(25)33(43)44)40-14-13-23-7-4-8-26(27(23)20-40)32(42)39-34-37-28-9-1-2-10-29(28)45-34/h1-12,15,17,19H,13-14,18,20H2,(H,43,44)(H,37,39,42)
InChIKeyYGDQXXYIDGSSFU-UHFFFAOYSA-N
MW611.69 g/mol
LogP5.99
Rot. Bonds7

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553727) has the molecular formula C34H25N7O3S and a molecular weight of 611.69 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-cyanophenyl)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-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71553727
Molecular FormulaC34H25N7O3S
Molecular Weight611.69 g/mol
Exact Mass611.17
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESN#Cc1cccc(Cn2cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cn2)c1
InChIInChI=1S/C34H25N7O3S/c35-16-21-5-3-6-22(15-21)18-41-19-24(17-36-41)25-11-12-30(38-31(25)33(43)44)40-14-13-23-7-4-8-26(27(23)20-40)32(42)39-34-37-28-9-1-2-10-29(28)45-34/h1-12,15,17,19H,13-14,18,20H2,(H,43,44)(H,37,39,42)
InChIKeyYGDQXXYIDGSSFU-UHFFFAOYSA-N
XLogP5.99
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 55.99
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-[(3-cyanophenyl)methyl]pyrazol-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-[(3-cyanophenyl)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-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553727) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-cyanophenyl)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-[1-[(3-cyanophenyl)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-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is N#Cc1cccc(Cn2cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cn2)c1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is YGDQXXYIDGSSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N7O3S/c35-16-21-5-3-6-22(15-21)18-41-19-24(17-36-41)25-11-12-30(38-31(25)33(43)44)40-14-13-23-7-4-8-26(27(23)20-40)32(42)39-34-37-28-9-1-2-10-29(28)45-34/h1-12,15,17,19H,13-14,18,20H2,(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-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 611.69 g/mol, XLogP of 5.99, 7 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-[(3-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).