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

C40H39N7O5S — CID 89498415

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCN1CCOCC1
InChIInChI=1S/C40H39N7O5S/c1-26-31(23-41-47(26)24-28-7-2-4-11-34(28)52-22-19-45-17-20-51-21-18-45)29-13-14-36(43-37(29)39(49)50)46-16-15-27-8-6-9-30(32(27)25-46)38(48)44-40-42-33-10-3-5-12-35(33)53-40/h2-14,23H,15-22,24-25H2,1H3,(H,49,50)(H,42,44,48)
InChIKeyIOCQNUBZJDEJHU-UHFFFAOYSA-N
MW729.86 g/mol
LogP6.14
Rot. Bonds11

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498415) has the molecular formula C40H39N7O5S and a molecular weight of 729.86 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-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498415
Molecular FormulaC40H39N7O5S
Molecular Weight729.86 g/mol
Exact Mass729.27
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCN1CCOCC1
InChIInChI=1S/C40H39N7O5S/c1-26-31(23-41-47(26)24-28-7-2-4-11-34(28)52-22-19-45-17-20-51-21-18-45)29-13-14-36(43-37(29)39(49)50)46-16-15-27-8-6-9-30(32(27)25-46)38(48)44-40-42-33-10-3-5-12-35(33)53-40/h2-14,23H,15-22,24-25H2,1H3,(H,49,50)(H,42,44,48)
InChIKeyIOCQNUBZJDEJHU-UHFFFAOYSA-N
XLogP6.14
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.86
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(2-morpholin-4-ylethoxy)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-[5-methyl-1-[[2-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498415) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCCN1CCOCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is IOCQNUBZJDEJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N7O5S/c1-26-31(23-41-47(26)24-28-7-2-4-11-34(28)52-22-19-45-17-20-51-21-18-45)29-13-14-36(43-37(29)39(49)50)46-16-15-27-8-6-9-30(32(27)25-46)38(48)44-40-42-33-10-3-5-12-35(33)53-40/h2-14,23H,15-22,24-25H2,1H3,(H,49,50)(H,42,44,48).
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-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 729.86 g/mol, XLogP of 6.14, 11 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-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).