ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate

C46H50N8O6S2 — CID 167520485

IUPACethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(S(=O)(=O)NC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cnn(CC(C)(C)C)c3C)cc2)CC1
InChIInChI=1S/C46H50N8O6S2/c1-6-60-44(57)31-21-23-52(24-22-31)32-14-16-33(17-15-32)62(58,59)51-43(56)41-34(36-26-47-54(29(36)2)28-46(3,4)5)18-19-40(49-41)53-25-20-30-10-9-11-35(37(30)27-53)42(55)50-45-48-38-12-7-8-13-39(38)61-45/h7-19,26,31H,6,20-25,27-28H2,1-5H3,(H,51,56)(H,48,50,55)
InChIKeyNXDRQWGBUUKISS-UHFFFAOYSA-N
MW875.09 g/mol
LogP7.62
Rot. Bonds11

About ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate (PubChem CID 167520485) has the molecular formula C46H50N8O6S2 and a molecular weight of 875.09 g/mol. Its IUPAC name is ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
PubChem CID167520485
Molecular FormulaC46H50N8O6S2
Molecular Weight875.09 g/mol
Exact Mass874.33
IUPAC Nameethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(S(=O)(=O)NC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cnn(CC(C)(C)C)c3C)cc2)CC1
InChIInChI=1S/C46H50N8O6S2/c1-6-60-44(57)31-21-23-52(24-22-31)32-14-16-33(17-15-32)62(58,59)51-43(56)41-34(36-26-47-54(29(36)2)28-46(3,4)5)18-19-40(49-41)53-25-20-30-10-9-11-35(37(30)27-53)42(55)50-45-48-38-12-7-8-13-39(38)61-45/h7-19,26,31H,6,20-25,27-28H2,1-5H3,(H,51,56)(H,48,50,55)
InChIKeyNXDRQWGBUUKISS-UHFFFAOYSA-N
XLogP7.62
TPSA168.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.09
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid
CID 167519522
N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 175846759
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 153489234
ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 167520292
ethyl 6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,5-dimethylpyrazol-4-yl)pyridine-2-carbonyl]sulfamoyl]hexanoate
CID 167520629
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
CID 89498249
3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 167520800
2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate
CID 167519889
methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate
CID 170320919
N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 176788097
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate
CID 89498292
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
CID 71554613

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate (CID 167520485) is ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(S(=O)(=O)NC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cnn(CC(C)(C)C)c3C)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate?
The InChIKey is NXDRQWGBUUKISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N8O6S2/c1-6-60-44(57)31-21-23-52(24-22-31)32-14-16-33(17-15-32)62(58,59)51-43(56)41-34(36-26-47-54(29(36)2)28-46(3,4)5)18-19-40(49-41)53-25-20-30-10-9-11-35(37(30)27-53)42(55)50-45-48-38-12-7-8-13-39(38)61-45/h7-19,26,31H,6,20-25,27-28H2,1-5H3,(H,51,56)(H,48,50,55).
What are the key properties of ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate has a molecular weight of 875.09 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 167520485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).