3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H27FN4O4 — CID 170707761

IUPAC3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(F)c2cc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)ccc2n1
InChIInChI=1S/C28H27FN4O4/c1-16-10-23(29)22-11-17(2-5-24(22)30-16)13-32-9-8-20(15-32)37-19-3-4-21-18(12-19)14-33(28(21)36)25-6-7-26(34)31-27(25)35/h2-5,10-12,20,25H,6-9,13-15H2,1H3,(H,31,34,35)/t20-,25?/m0/s1
InChIKeyYKXFZVNJGWTXRN-JINQPTGOSA-N
MW502.55 g/mol
LogP3.10
Rot. Bonds5

About 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707761) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170707761
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC Name3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(F)c2cc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)ccc2n1
InChIInChI=1S/C28H27FN4O4/c1-16-10-23(29)22-11-17(2-5-24(22)30-16)13-32-9-8-20(15-32)37-19-3-4-21-18(12-19)14-33(28(21)36)25-6-7-26(34)31-27(25)35/h2-5,10-12,20,25H,6-9,13-15H2,1H3,(H,31,34,35)/t20-,25?/m0/s1
InChIKeyYKXFZVNJGWTXRN-JINQPTGOSA-N
XLogP3.10
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707761) is 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(F)c2cc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)ccc2n1.
What is the InChIKey of 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YKXFZVNJGWTXRN-JINQPTGOSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-16-10-23(29)22-11-17(2-5-24(22)30-16)13-32-9-8-20(15-32)37-19-3-4-21-18(12-19)14-33(28(21)36)25-6-7-26(34)31-27(25)35/h2-5,10-12,20,25H,6-9,13-15H2,1H3,(H,31,34,35)/t20-,25?/m0/s1.
What are the key properties of 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 502.55 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).