4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide

C40H53F3N6O6S2 — CID 143153524

IUPAC4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide
SMILESCC1CCN(CCCNC(=O)c2c(O)c3ccsc3n(C(C)COc3c(C(=O)NCCCN4CCC(C(F)(F)F)CC4)c(=O)n(C(C)C)c4sccc34)c2=O)CC1
InChIInChI=1S/C40H53F3N6O6S2/c1-24(2)48-37(54)31(35(52)45-14-6-16-47-19-9-27(10-20-47)40(41,42)43)33(29-12-22-57-39(29)48)55-23-26(4)49-36(53)30(32(50)28-11-21-56-38(28)49)34(51)44-13-5-15-46-17-7-25(3)8-18-46/h11-12,21-22,24-27,50H,5-10,13-20,23H2,1-4H3,(H,44,51)(H,45,52)
InChIKeyCALIRFIJBUHRCM-UHFFFAOYSA-N
MW835.03 g/mol
LogP6.61
Rot. Bonds15

About 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide

4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 143153524) has the molecular formula C40H53F3N6O6S2 and a molecular weight of 835.03 g/mol. Its IUPAC name is 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide
PubChem CID143153524
Molecular FormulaC40H53F3N6O6S2
Molecular Weight835.03 g/mol
Exact Mass834.34
IUPAC Name4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide
SMILESCC1CCN(CCCNC(=O)c2c(O)c3ccsc3n(C(C)COc3c(C(=O)NCCCN4CCC(C(F)(F)F)CC4)c(=O)n(C(C)C)c4sccc34)c2=O)CC1
InChIInChI=1S/C40H53F3N6O6S2/c1-24(2)48-37(54)31(35(52)45-14-6-16-47-19-9-27(10-20-47)40(41,42)43)33(29-12-22-57-39(29)48)55-23-26(4)49-36(53)30(32(50)28-11-21-56-38(28)49)34(51)44-13-5-15-46-17-7-25(3)8-18-46/h11-12,21-22,24-27,50H,5-10,13-20,23H2,1-4H3,(H,44,51)(H,45,52)
InChIKeyCALIRFIJBUHRCM-UHFFFAOYSA-N
XLogP6.61
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.03
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 54749196
VRX 03011 Potassium salt
CID 66863218
but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
CID 67316487
(Z)-but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;methane
CID 160756968
4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 160641421
potassium 4-oxo-5-(3-piperidin-1-ylpropylcarbamoyl)-7-propan-2-ylthieno[2,3-b]pyridin-6-olate
CID 42615921
sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate
CID 58119829
3-fluoro-4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416969
2,3-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416174
N-[3-(4-methylpiperidin-1-yl)propyl]-2-(trifluoromethylsulfonyl)pyridine-3-carboxamide
CID 56500520
2,4,5-trimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 100709827
5-chloro-N-[3-(4-methylpiperidin-1-yl)propyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55856670

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide (CID 143153524) is 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide is CC1CCN(CCCNC(=O)c2c(O)c3ccsc3n(C(C)COc3c(C(=O)NCCCN4CCC(C(F)(F)F)CC4)c(=O)n(C(C)C)c4sccc34)c2=O)CC1.
What is the InChIKey of 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is CALIRFIJBUHRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53F3N6O6S2/c1-24(2)48-37(54)31(35(52)45-14-6-16-47-19-9-27(10-20-47)40(41,42)43)33(29-12-22-57-39(29)48)55-23-26(4)49-36(53)30(32(50)28-11-21-56-38(28)49)34(51)44-13-5-15-46-17-7-25(3)8-18-46/h11-12,21-22,24-27,50H,5-10,13-20,23H2,1-4H3,(H,44,51)(H,45,52).
What are the key properties of 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide?
4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 835.03 g/mol, XLogP of 6.61, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 143153524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).