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

C34H27N5O3S — CID 89498367

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3ccn(Cc4ccccc4)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C34H27N5O3S/c40-32(37-34-35-28-11-4-5-12-29(28)43-34)26-10-6-9-23-16-18-39(21-27(23)26)30-14-13-25(31(36-30)33(41)42)24-15-17-38(20-24)19-22-7-2-1-3-8-22/h1-15,17,20H,16,18-19,21H2,(H,41,42)(H,35,37,40)
InChIKeyYGLJYVHIEPGHAJ-UHFFFAOYSA-N
MW585.69 g/mol
LogP6.72
Rot. Bonds7

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid (PubChem CID 89498367) has the molecular formula C34H27N5O3S and a molecular weight of 585.69 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid
PubChem CID89498367
Molecular FormulaC34H27N5O3S
Molecular Weight585.69 g/mol
Exact Mass585.18
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3ccn(Cc4ccccc4)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C34H27N5O3S/c40-32(37-34-35-28-11-4-5-12-29(28)43-34)26-10-6-9-23-16-18-39(21-27(23)26)30-14-13-25(31(36-30)33(41)42)24-15-17-38(20-24)19-22-7-2-1-3-8-22/h1-15,17,20H,16,18-19,21H2,(H,41,42)(H,35,37,40)
InChIKeyYGLJYVHIEPGHAJ-UHFFFAOYSA-N
XLogP6.72
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-benzylpyrrol-3-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-benzylpyrrol-3-yl)pyridine-2-carboxylic acid (CID 89498367) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-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-benzylpyrrol-3-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-benzylpyrrol-3-yl)pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3ccn(Cc4ccccc4)c3)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-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid?
The InChIKey is YGLJYVHIEPGHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O3S/c40-32(37-34-35-28-11-4-5-12-29(28)43-34)26-10-6-9-23-16-18-39(21-27(23)26)30-14-13-25(31(36-30)33(41)42)24-15-17-38(20-24)19-22-7-2-1-3-8-22/h1-15,17,20H,16,18-19,21H2,(H,41,42)(H,35,37,40).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid has a molecular weight of 585.69 g/mol, XLogP of 6.72, 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-(1-benzylpyrrol-3-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 89498367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).