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

C37H28N6O3S — CID 89498311

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cn(Cc4ccccc4)c4cnccc34)c(C(=O)O)n1)CC2
InChIInChI=1S/C37H28N6O3S/c44-35(41-37-39-30-11-4-5-12-32(30)47-37)27-10-6-9-24-16-18-42(21-28(24)27)33-14-13-26(34(40-33)36(45)46)29-22-43(20-23-7-2-1-3-8-23)31-19-38-17-15-25(29)31/h1-15,17,19,22H,16,18,20-21H2,(H,45,46)(H,39,41,44)
InChIKeyCBHXLAKEKNTGEO-UHFFFAOYSA-N
MW636.74 g/mol
LogP7.27
Rot. Bonds7

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid (PubChem CID 89498311) has the molecular formula C37H28N6O3S and a molecular weight of 636.74 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrolo[2,3-c]pyridin-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-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid
PubChem CID89498311
Molecular FormulaC37H28N6O3S
Molecular Weight636.74 g/mol
Exact Mass636.19
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cn(Cc4ccccc4)c4cnccc34)c(C(=O)O)n1)CC2
InChIInChI=1S/C37H28N6O3S/c44-35(41-37-39-30-11-4-5-12-32(30)47-37)27-10-6-9-24-16-18-42(21-28(24)27)33-14-13-26(34(40-33)36(45)46)29-22-43(20-23-7-2-1-3-8-23)31-19-38-17-15-25(29)31/h1-15,17,19,22H,16,18,20-21H2,(H,45,46)(H,39,41,44)
InChIKeyCBHXLAKEKNTGEO-UHFFFAOYSA-N
XLogP7.27
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 57.27
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-benzylpyrrolo[2,3-c]pyridin-3-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-benzylpyrrolo[2,3-c]pyridin-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-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid (CID 89498311) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrolo[2,3-c]pyridin-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-benzylpyrrolo[2,3-c]pyridin-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-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cn(Cc4ccccc4)c4cnccc34)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-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid?
The InChIKey is CBHXLAKEKNTGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N6O3S/c44-35(41-37-39-30-11-4-5-12-32(30)47-37)27-10-6-9-24-16-18-42(21-28(24)27)33-14-13-26(34(40-33)36(45)46)29-22-43(20-23-7-2-1-3-8-23)31-19-38-17-15-25(29)31/h1-15,17,19,22H,16,18,20-21H2,(H,45,46)(H,39,41,44).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid has a molecular weight of 636.74 g/mol, XLogP of 7.27, 7 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-benzylpyrrolo[2,3-c]pyridin-3-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 89498311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).