5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one

C24H23NO3S — CID 154691403

IUPAC5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one
SMILESCC1(O)CC(SCCO)C(=O)N1Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C24H23NO3S/c1-24(28)13-20(29-10-9-26)23(27)25(24)14-15-11-18-7-5-16-3-2-4-17-6-8-19(12-15)22(18)21(16)17/h2-8,11-12,20,26,28H,9-10,13-14H2,1H3
InChIKeyOFKXWKIMJYDSPL-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.12
Rot. Bonds5

About 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one

5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one (PubChem CID 154691403) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one
PubChem CID154691403
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one
SMILESCC1(O)CC(SCCO)C(=O)N1Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C24H23NO3S/c1-24(28)13-20(29-10-9-26)23(27)25(24)14-15-11-18-7-5-16-3-2-4-17-6-8-19(12-15)22(18)21(16)17/h2-8,11-12,20,26,28H,9-10,13-14H2,1H3
InChIKeyOFKXWKIMJYDSPL-UHFFFAOYSA-N
XLogP4.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one (CID 154691403) is 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one is CC1(O)CC(SCCO)C(=O)N1Cc1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is OFKXWKIMJYDSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-24(28)13-20(29-10-9-26)23(27)25(24)14-15-11-18-7-5-16-3-2-4-17-6-8-19(12-15)22(18)21(16)17/h2-8,11-12,20,26,28H,9-10,13-14H2,1H3.
What are the key properties of 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one?
5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 405.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(2-hydroxyethylsulfanyl)-5-methyl-1-(pyren-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 154691403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).