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

C41H41N7O5S — CID 89498304

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCCN1CCOCC1
InChIInChI=1S/C41H41N7O5S/c1-27-32(24-42-48(27)25-29-8-2-4-12-35(29)53-21-7-17-46-19-22-52-23-20-46)30-14-15-37(44-38(30)40(50)51)47-18-16-28-9-6-10-31(33(28)26-47)39(49)45-41-43-34-11-3-5-13-36(34)54-41/h2-6,8-15,24H,7,16-23,25-26H2,1H3,(H,50,51)(H,43,45,49)
InChIKeyPANNEEFYXZRCCJ-UHFFFAOYSA-N
MW743.89 g/mol
LogP6.53
Rot. Bonds12

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498304) has the molecular formula C41H41N7O5S and a molecular weight of 743.89 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)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-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498304
Molecular FormulaC41H41N7O5S
Molecular Weight743.89 g/mol
Exact Mass743.29
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCCN1CCOCC1
InChIInChI=1S/C41H41N7O5S/c1-27-32(24-42-48(27)25-29-8-2-4-12-35(29)53-21-7-17-46-19-22-52-23-20-46)30-14-15-37(44-38(30)40(50)51)47-18-16-28-9-6-10-31(33(28)26-47)39(49)45-41-43-34-11-3-5-13-36(34)54-41/h2-6,8-15,24H,7,16-23,25-26H2,1H3,(H,50,51)(H,43,45,49)
InChIKeyPANNEEFYXZRCCJ-UHFFFAOYSA-N
XLogP6.53
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.89
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)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-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498304) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)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-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)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-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCCN1CCOCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is PANNEEFYXZRCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N7O5S/c1-27-32(24-42-48(27)25-29-8-2-4-12-35(29)53-21-7-17-46-19-22-52-23-20-46)30-14-15-37(44-38(30)40(50)51)47-18-16-28-9-6-10-31(33(28)26-47)39(49)45-41-43-34-11-3-5-13-36(34)54-41/h2-6,8-15,24H,7,16-23,25-26H2,1H3,(H,50,51)(H,43,45,49).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 743.89 g/mol, XLogP of 6.53, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-[5-methyl-1-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).