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

C32H33FN4O5 — CID 170707783

IUPAC(3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-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([C@H]4CCOC4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C32H33FN4O5/c1-18-13-36(14-19-10-20-2-5-26(21-8-9-41-17-21)34-30(20)25(33)11-19)16-28(18)42-23-3-4-24-22(12-23)15-37(32(24)40)27-6-7-29(38)35-31(27)39/h2-5,10-12,18,21,27-28H,6-9,13-17H2,1H3,(H,35,38,39)/t18-,21+,27+,28-/m1/s1
InChIKeyRVSMOGBVQMMDGI-AKASTNOHSA-N
MW572.64 g/mol
LogP3.54
Rot. Bonds6

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

(3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707783) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170707783
Molecular FormulaC32H33FN4O5
Molecular Weight572.64 g/mol
Exact Mass572.24
IUPAC Name(3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-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([C@H]4CCOC4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C32H33FN4O5/c1-18-13-36(14-19-10-20-2-5-26(21-8-9-41-17-21)34-30(20)25(33)11-19)16-28(18)42-23-3-4-24-22(12-23)15-37(32(24)40)27-6-7-29(38)35-31(27)39/h2-5,10-12,18,21,27-28H,6-9,13-17H2,1H3,(H,35,38,39)/t18-,21+,27+,28-/m1/s1
InChIKeyRVSMOGBVQMMDGI-AKASTNOHSA-N
XLogP3.54
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707783) is (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-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 (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-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([C@H]4CCOC4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RVSMOGBVQMMDGI-AKASTNOHSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-18-13-36(14-19-10-20-2-5-26(21-8-9-41-17-21)34-30(20)25(33)11-19)16-28(18)42-23-3-4-24-22(12-23)15-37(32(24)40)27-6-7-29(38)35-31(27)39/h2-5,10-12,18,21,27-28H,6-9,13-17H2,1H3,(H,35,38,39)/t18-,21+,27+,28-/m1/s1.
What are the key properties of (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-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 572.64 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-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 170707783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).