6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C38H37N7O4S — CID 71554256

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCN(C)C
InChIInChI=1S/C38H37N7O4S/c1-24-29(21-39-45(24)22-26-9-4-6-13-32(26)49-20-19-43(2)3)27-15-16-34(41-35(27)37(47)48)44-18-17-25-10-8-11-28(30(25)23-44)36(46)42-38-40-31-12-5-7-14-33(31)50-38/h4-16,21H,17-20,22-23H2,1-3H3,(H,47,48)(H,40,42,46)
InChIKeyALICWMMZNVIACQ-UHFFFAOYSA-N
MW687.83 g/mol
LogP6.37
Rot. Bonds11

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71554256) has the molecular formula C38H37N7O4S and a molecular weight of 687.83 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71554256
Molecular FormulaC38H37N7O4S
Molecular Weight687.83 g/mol
Exact Mass687.26
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCN(C)C
InChIInChI=1S/C38H37N7O4S/c1-24-29(21-39-45(24)22-26-9-4-6-13-32(26)49-20-19-43(2)3)27-15-16-34(41-35(27)37(47)48)44-18-17-25-10-8-11-28(30(25)23-44)36(46)42-38-40-31-12-5-7-14-33(31)50-38/h4-16,21H,17-20,22-23H2,1-3H3,(H,47,48)(H,40,42,46)
InChIKeyALICWMMZNVIACQ-UHFFFAOYSA-N
XLogP6.37
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 71554256) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCN(C)C.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is ALICWMMZNVIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N7O4S/c1-24-29(21-39-45(24)22-26-9-4-6-13-32(26)49-20-19-43(2)3)27-15-16-34(41-35(27)37(47)48)44-18-17-25-10-8-11-28(30(25)23-44)36(46)42-38-40-31-12-5-7-14-33(31)50-38/h4-16,21H,17-20,22-23H2,1-3H3,(H,47,48)(H,40,42,46).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 687.83 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71554256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).