3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H27FN4O4 — CID 156500977

IUPAC3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(F)nc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27FN4O4/c26-22-8-4-16(12-27-22)13-29-10-2-1-3-18(29)15-34-19-5-6-20-17(11-19)14-30(25(20)33)21-7-9-23(31)28-24(21)32/h4-6,8,11-12,18,21H,1-3,7,9-10,13-15H2,(H,28,31,32)/t18-,21?/m1/s1
InChIKeyJAESGZSSTORQCB-ITUIMRKVSA-N
MW466.51 g/mol
LogP2.42
Rot. Bonds6

About 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500977) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID156500977
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(F)nc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27FN4O4/c26-22-8-4-16(12-27-22)13-29-10-2-1-3-18(29)15-34-19-5-6-20-17(11-19)14-30(25(20)33)21-7-9-23(31)28-24(21)32/h4-6,8,11-12,18,21H,1-3,7,9-10,13-15H2,(H,28,31,32)/t18-,21?/m1/s1
InChIKeyJAESGZSSTORQCB-ITUIMRKVSA-N
XLogP2.42
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500639
4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzenesulfonamide
CID 156501020
3-[6-[[(2R)-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156511979
3-[6-[[(2R)-1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500784
3-[3-oxo-6-[[1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500836
3-[3-oxo-6-[[1-[(4-piperazin-1-ylphenyl)methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500481
3-[3-oxo-6-[[(2S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500833
3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174201274
3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156501011
3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500660
3-[6-[[1-[(2-morpholin-4-yl-4-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156501119
3-[6-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500672

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500977) is 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(F)nc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JAESGZSSTORQCB-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-22-8-4-16(12-27-22)13-29-10-2-1-3-18(29)15-34-19-5-6-20-17(11-19)14-30(25(20)33)21-7-9-23(31)28-24(21)32/h4-6,8,11-12,18,21H,1-3,7,9-10,13-15H2,(H,28,31,32)/t18-,21?/m1/s1.
What are the key properties of 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 466.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).