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

C40H32N6O4S — CID 71553642

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4cccc(OCc5ccccc5)c4)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C40H32N6O4S/c47-38(44-40-42-34-14-4-5-15-35(34)51-40)32-13-7-11-28-18-19-45(24-33(28)32)36-17-16-31(37(43-36)39(48)49)29-21-41-46(23-29)22-27-10-6-12-30(20-27)50-25-26-8-2-1-3-9-26/h1-17,20-21,23H,18-19,22,24-25H2,(H,48,49)(H,42,44,47)
InChIKeyGMTUXTDJDGUMAP-UHFFFAOYSA-N
MW692.80 g/mol
LogP7.70
Rot. Bonds10

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553642) has the molecular formula C40H32N6O4S and a molecular weight of 692.80 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71553642
Molecular FormulaC40H32N6O4S
Molecular Weight692.80 g/mol
Exact Mass692.22
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4cccc(OCc5ccccc5)c4)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C40H32N6O4S/c47-38(44-40-42-34-14-4-5-15-35(34)51-40)32-13-7-11-28-18-19-45(24-33(28)32)36-17-16-31(37(43-36)39(48)49)29-21-41-46(23-29)22-27-10-6-12-30(20-27)50-25-26-8-2-1-3-9-26/h1-17,20-21,23H,18-19,22,24-25H2,(H,48,49)(H,42,44,47)
InChIKeyGMTUXTDJDGUMAP-UHFFFAOYSA-N
XLogP7.70
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 57.70
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553642) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4cccc(OCc5ccccc5)c4)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-[(3-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is GMTUXTDJDGUMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O4S/c47-38(44-40-42-34-14-4-5-15-35(34)51-40)32-13-7-11-28-18-19-45(24-33(28)32)36-17-16-31(37(43-36)39(48)49)29-21-41-46(23-29)22-27-10-6-12-30(20-27)50-25-26-8-2-1-3-9-26/h1-17,20-21,23H,18-19,22,24-25H2,(H,48,49)(H,42,44,47).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 692.80 g/mol, XLogP of 7.70, 10 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-phenylmethoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).