5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C32H35FN4O6 — CID 174211327

IUPAC5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1Cc2cc(OC3CCN(Cc4cc(F)c5nc(C6CCOCC6)ccc5c4)C3)ccc2C1=O
InChIInChI=1S/C32H35FN4O6/c33-26-14-19(13-21-1-4-27(35-30(21)26)20-8-11-42-12-9-20)16-36-10-7-24(18-36)43-23-2-3-25-22(15-23)17-37(32(25)41)28(31(34)40)5-6-29(38)39/h1-4,13-15,20,24,28H,5-12,16-18H2,(H2,34,40)(H,38,39)
InChIKeyWXSHASJTYOTORD-UHFFFAOYSA-N
MW590.65 g/mol
LogP3.60
Rot. Bonds10

About 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 174211327) has the molecular formula C32H35FN4O6 and a molecular weight of 590.65 g/mol. Its IUPAC name is 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID174211327
Molecular FormulaC32H35FN4O6
Molecular Weight590.65 g/mol
Exact Mass590.25
IUPAC Name5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)N1Cc2cc(OC3CCN(Cc4cc(F)c5nc(C6CCOCC6)ccc5c4)C3)ccc2C1=O
InChIInChI=1S/C32H35FN4O6/c33-26-14-19(13-21-1-4-27(35-30(21)26)20-8-11-42-12-9-20)16-36-10-7-24(18-36)43-23-2-3-25-22(15-23)17-37(32(25)41)28(31(34)40)5-6-29(38)39/h1-4,13-15,20,24,28H,5-12,16-18H2,(H2,34,40)(H,38,39)
InChIKeyWXSHASJTYOTORD-UHFFFAOYSA-N
XLogP3.60
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.65
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 174211327) is 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)N1Cc2cc(OC3CCN(Cc4cc(F)c5nc(C6CCOCC6)ccc5c4)C3)ccc2C1=O.
What is the InChIKey of 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is WXSHASJTYOTORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O6/c33-26-14-19(13-21-1-4-27(35-30(21)26)20-8-11-42-12-9-20)16-36-10-7-24(18-36)43-23-2-3-25-22(15-23)17-37(32(25)41)28(31(34)40)5-6-29(38)39/h1-4,13-15,20,24,28H,5-12,16-18H2,(H2,34,40)(H,38,39).
What are the key properties of 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 590.65 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 174211327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).