5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C27H32N4O6S — CID 86584555

IUPAC5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CCc2c(OC[C@@H](O)CNC3CCN(c4ccc(CC5SC(=O)NC5=O)cc4)CC3)ccc(O)c2N1
InChIInChI=1S/C27H32N4O6S/c32-19(15-37-22-7-6-21(33)25-20(22)5-8-24(34)29-25)14-28-17-9-11-31(12-10-17)18-3-1-16(2-4-18)13-23-26(35)30-27(36)38-23/h1-4,6-7,17,19,23,28,32-33H,5,8-15H2,(H,29,34)(H,30,35,36)/t19-,23?/m0/s1
InChIKeyNZZYHFZJSZBGHO-HSTJUUNISA-N
MW540.64 g/mol
LogP2.17
Rot. Bonds9

About 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86584555) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86584555
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Name5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CCc2c(OC[C@@H](O)CNC3CCN(c4ccc(CC5SC(=O)NC5=O)cc4)CC3)ccc(O)c2N1
InChIInChI=1S/C27H32N4O6S/c32-19(15-37-22-7-6-21(33)25-20(22)5-8-24(34)29-25)14-28-17-9-11-31(12-10-17)18-3-1-16(2-4-18)13-23-26(35)30-27(36)38-23/h1-4,6-7,17,19,23,28,32-33H,5,8-15H2,(H,29,34)(H,30,35,36)/t19-,23?/m0/s1
InChIKeyNZZYHFZJSZBGHO-HSTJUUNISA-N
XLogP2.17
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 86584555) is 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1CCc2c(OC[C@@H](O)CNC3CCN(c4ccc(CC5SC(=O)NC5=O)cc4)CC3)ccc(O)c2N1.
What is the InChIKey of 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NZZYHFZJSZBGHO-HSTJUUNISA-N. The full InChI is InChI=1S/C27H32N4O6S/c32-19(15-37-22-7-6-21(33)25-20(22)5-8-24(34)29-25)14-28-17-9-11-31(12-10-17)18-3-1-16(2-4-18)13-23-26(35)30-27(36)38-23/h1-4,6-7,17,19,23,28,32-33H,5,8-15H2,(H,29,34)(H,30,35,36)/t19-,23?/m0/s1.
What are the key properties of 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 540.64 g/mol, XLogP of 2.17, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86584555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).