6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C40H45N7O4S — CID 89498092

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1C(CCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C40H45N7O4S/c1-26-31(24-41-47(26)34(28-8-3-2-4-9-28)17-18-45-20-22-51-23-21-45)29-14-15-36(43-37(29)39(49)50)46-19-16-27-10-7-11-30(32(27)25-46)38(48)44-40-42-33-12-5-6-13-35(33)52-40/h5-7,10-15,24,28,34H,2-4,8-9,16-23,25H2,1H3,(H,49,50)(H,42,44,48)
InChIKeyLVWZPYXHXGZIOC-UHFFFAOYSA-N
MW719.91 g/mol
LogP7.22
Rot. Bonds10

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498092) has the molecular formula C40H45N7O4S and a molecular weight of 719.91 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-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-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498092
Molecular FormulaC40H45N7O4S
Molecular Weight719.91 g/mol
Exact Mass719.33
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1C(CCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C40H45N7O4S/c1-26-31(24-41-47(26)34(28-8-3-2-4-9-28)17-18-45-20-22-51-23-21-45)29-14-15-36(43-37(29)39(49)50)46-19-16-27-10-7-11-30(32(27)25-46)38(48)44-40-42-33-12-5-6-13-35(33)52-40/h5-7,10-15,24,28,34H,2-4,8-9,16-23,25H2,1H3,(H,49,50)(H,42,44,48)
InChIKeyLVWZPYXHXGZIOC-UHFFFAOYSA-N
XLogP7.22
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-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-(1-cyclohexyl-3-morpholin-4-ylpropyl)-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-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498092) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-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-(1-cyclohexyl-3-morpholin-4-ylpropyl)-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-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1C(CCN1CCOCC1)C1CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is LVWZPYXHXGZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O4S/c1-26-31(24-41-47(26)34(28-8-3-2-4-9-28)17-18-45-20-22-51-23-21-45)29-14-15-36(43-37(29)39(49)50)46-19-16-27-10-7-11-30(32(27)25-46)38(48)44-40-42-33-12-5-6-13-35(33)52-40/h5-7,10-15,24,28,34H,2-4,8-9,16-23,25H2,1H3,(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-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 719.91 g/mol, XLogP of 7.22, 10 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-(1-cyclohexyl-3-morpholin-4-ylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).