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

C40H45N7O4S — CID 89498124

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(N2CCOCC2)CCCC(C)(C)C1
InChIInChI=1S/C40H45N7O4S/c1-26-30(22-41-47(26)25-40(46-18-20-51-21-19-46)16-7-15-39(2,3)24-40)28-12-13-34(43-35(28)37(49)50)45-17-14-27-8-6-9-29(31(27)23-45)36(48)44-38-42-32-10-4-5-11-33(32)52-38/h4-6,8-13,22H,7,14-21,23-25H2,1-3H3,(H,49,50)(H,42,44,48)
InChIKeyFBNOTYUPKOESRP-UHFFFAOYSA-N
MW719.91 g/mol
LogP7.05
Rot. Bonds8

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498124) 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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498124
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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(N2CCOCC2)CCCC(C)(C)C1
InChIInChI=1S/C40H45N7O4S/c1-26-30(22-41-47(26)25-40(46-18-20-51-21-19-46)16-7-15-39(2,3)24-40)28-12-13-34(43-35(28)37(49)50)45-17-14-27-8-6-9-29(31(27)23-45)36(48)44-38-42-32-10-4-5-11-33(32)52-38/h4-6,8-13,22H,7,14-21,23-25H2,1-3H3,(H,49,50)(H,42,44,48)
InChIKeyFBNOTYUPKOESRP-UHFFFAOYSA-N
XLogP7.05
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 57.05
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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498124) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(N2CCOCC2)CCCC(C)(C)C1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is FBNOTYUPKOESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O4S/c1-26-30(22-41-47(26)25-40(46-18-20-51-21-19-46)16-7-15-39(2,3)24-40)28-12-13-34(43-35(28)37(49)50)45-17-14-27-8-6-9-29(31(27)23-45)36(48)44-38-42-32-10-4-5-11-33(32)52-38/h4-6,8-13,22H,7,14-21,23-25H2,1-3H3,(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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 719.91 g/mol, XLogP of 7.05, 8 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-[(3,3-dimethyl-1-morpholin-4-ylcyclohexyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).