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

C38H37N7O4S — CID 71554254

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCN(C)CCCOc1ccccc1Cn1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cn1
InChIInChI=1S/C38H37N7O4S/c1-43(2)18-8-20-49-32-13-5-3-9-26(32)22-45-23-27(21-39-45)28-15-16-34(41-35(28)37(47)48)44-19-17-25-10-7-11-29(30(25)24-44)36(46)42-38-40-31-12-4-6-14-33(31)50-38/h3-7,9-16,21,23H,8,17-20,22,24H2,1-2H3,(H,47,48)(H,40,42,46)
InChIKeyCAPFUCBHTFYKQQ-UHFFFAOYSA-N
MW687.83 g/mol
LogP6.45
Rot. Bonds12

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71554254) 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-[3-(dimethylamino)propoxy]phenyl]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-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71554254
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-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCN(C)CCCOc1ccccc1Cn1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cn1
InChIInChI=1S/C38H37N7O4S/c1-43(2)18-8-20-49-32-13-5-3-9-26(32)22-45-23-27(21-39-45)28-15-16-34(41-35(28)37(47)48)44-19-17-25-10-7-11-29(30(25)24-44)36(46)42-38-40-31-12-4-6-14-33(31)50-38/h3-7,9-16,21,23H,8,17-20,22,24H2,1-2H3,(H,47,48)(H,40,42,46)
InChIKeyCAPFUCBHTFYKQQ-UHFFFAOYSA-N
XLogP6.45
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-(dimethylamino)propoxy]phenyl]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-[[2-[3-(dimethylamino)propoxy]phenyl]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-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71554254) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-(dimethylamino)propoxy]phenyl]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-[[2-[3-(dimethylamino)propoxy]phenyl]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-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is CN(C)CCCOc1ccccc1Cn1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cn1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is CAPFUCBHTFYKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N7O4S/c1-43(2)18-8-20-49-32-13-5-3-9-26(32)22-45-23-27(21-39-45)28-15-16-34(41-35(28)37(47)48)44-19-17-25-10-7-11-29(30(25)24-44)36(46)42-38-40-31-12-4-6-14-33(31)50-38/h3-7,9-16,21,23H,8,17-20,22,24H2,1-2H3,(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-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 687.83 g/mol, XLogP of 6.45, 12 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-[3-(dimethylamino)propoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71554254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).