3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H35FN4O5 — CID 170707853

IUPAC3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(Cc2cc(F)c3nc(C4CCOCC4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C33H35FN4O5/c1-19-15-37(16-20-12-22-2-5-27(21-8-10-42-11-9-21)35-31(22)26(34)13-20)18-29(19)43-24-3-4-25-23(14-24)17-38(33(25)41)28-6-7-30(39)36-32(28)40/h2-5,12-14,19,21,28-29H,6-11,15-18H2,1H3,(H,36,39,40)/t19-,28?,29-/m1/s1
InChIKeyUOIOKMUOVOPYTB-YARKEONHSA-N
MW586.66 g/mol
LogP3.93
Rot. Bonds6

About 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707853) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170707853
Molecular FormulaC33H35FN4O5
Molecular Weight586.66 g/mol
Exact Mass586.26
IUPAC Name3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(Cc2cc(F)c3nc(C4CCOCC4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C33H35FN4O5/c1-19-15-37(16-20-12-22-2-5-27(21-8-10-42-11-9-21)35-31(22)26(34)13-20)18-29(19)43-24-3-4-25-23(14-24)17-38(33(25)41)28-6-7-30(39)36-32(28)40/h2-5,12-14,19,21,28-29H,6-11,15-18H2,1H3,(H,36,39,40)/t19-,28?,29-/m1/s1
InChIKeyUOIOKMUOVOPYTB-YARKEONHSA-N
XLogP3.93
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707853) is 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CN(Cc2cc(F)c3nc(C4CCOCC4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UOIOKMUOVOPYTB-YARKEONHSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-19-15-37(16-20-12-22-2-5-27(21-8-10-42-11-9-21)35-31(22)26(34)13-20)18-29(19)43-24-3-4-25-23(14-24)17-38(33(25)41)28-6-7-30(39)36-32(28)40/h2-5,12-14,19,21,28-29H,6-11,15-18H2,1H3,(H,36,39,40)/t19-,28?,29-/m1/s1.
What are the key properties of 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 586.66 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).