6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid

C40H44FN7O6S2 — CID 167520129

IUPAC6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6c(F)cccc6s5)c4C3)nc2C(=O)NS(=O)(=O)CCCCCC(=O)O)cnn1CC1CCCCC1
InChIInChI=1S/C40H44FN7O6S2/c1-25-30(22-42-48(25)23-26-10-4-2-5-11-26)28-17-18-34(43-36(28)39(52)46-56(53,54)21-7-3-6-16-35(49)50)47-20-19-27-12-8-13-29(31(27)24-47)38(51)45-40-44-37-32(41)14-9-15-33(37)55-40/h8-9,12-15,17-18,22,26H,2-7,10-11,16,19-21,23-24H2,1H3,(H,46,52)(H,49,50)(H,44,45,51)
InChIKeyYQNXPXKRVZMSIE-UHFFFAOYSA-N
MW801.97 g/mol
LogP7.10
Rot. Bonds14

About 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid

6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid (PubChem CID 167520129) has the molecular formula C40H44FN7O6S2 and a molecular weight of 801.97 g/mol. Its IUPAC name is 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid.

Molecular Properties

Compound Name6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid
PubChem CID167520129
Molecular FormulaC40H44FN7O6S2
Molecular Weight801.97 g/mol
Exact Mass801.28
IUPAC Name6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6c(F)cccc6s5)c4C3)nc2C(=O)NS(=O)(=O)CCCCCC(=O)O)cnn1CC1CCCCC1
InChIInChI=1S/C40H44FN7O6S2/c1-25-30(22-42-48(25)23-26-10-4-2-5-11-26)28-17-18-34(43-36(28)39(52)46-56(53,54)21-7-3-6-16-35(49)50)47-20-19-27-12-8-13-29(31(27)24-47)38(51)45-40-44-37-32(41)14-9-15-33(37)55-40/h8-9,12-15,17-18,22,26H,2-7,10-11,16,19-21,23-24H2,1H3,(H,46,52)(H,49,50)(H,44,45,51)
InChIKeyYQNXPXKRVZMSIE-UHFFFAOYSA-N
XLogP7.10
TPSA176.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.97
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid?
The IUPAC name of 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid (CID 167520129) is 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid.
What is the SMILES notation for 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid?
The canonical SMILES for 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6c(F)cccc6s5)c4C3)nc2C(=O)NS(=O)(=O)CCCCCC(=O)O)cnn1CC1CCCCC1.
What is the InChIKey of 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid?
The InChIKey is YQNXPXKRVZMSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN7O6S2/c1-25-30(22-42-48(25)23-26-10-4-2-5-11-26)28-17-18-34(43-36(28)39(52)46-56(53,54)21-7-3-6-16-35(49)50)47-20-19-27-12-8-13-29(31(27)24-47)38(51)45-40-44-37-32(41)14-9-15-33(37)55-40/h8-9,12-15,17-18,22,26H,2-7,10-11,16,19-21,23-24H2,1H3,(H,46,52)(H,49,50)(H,44,45,51).
What are the key properties of 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid?
6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid has a molecular weight of 801.97 g/mol, XLogP of 7.10, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[8-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid is sourced from PubChem (CID 167520129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).