3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H52FN5O5 — CID 155031266

IUPAC3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(CCCC(F)OCc1ccccc1)c1ccc(N2CCC(O)(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
InChIInChI=1S/C42H52FN5O5/c1-30(6-5-9-38(43)53-28-31-7-3-2-4-8-31)32-10-12-34(13-11-32)46-20-18-42(52,19-21-46)29-45-22-24-47(25-23-45)35-14-15-36-33(26-35)27-48(41(36)51)37-16-17-39(49)44-40(37)50/h2-4,7-8,10-15,26,30,37-38,52H,5-6,9,16-25,27-29H2,1H3,(H,44,49,50)
InChIKeyVOVBMHZYHONFBD-UHFFFAOYSA-N
MW725.91 g/mol
LogP5.39
Rot. Bonds13

About 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155031266) has the molecular formula C42H52FN5O5 and a molecular weight of 725.91 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155031266
Molecular FormulaC42H52FN5O5
Molecular Weight725.91 g/mol
Exact Mass725.40
IUPAC Name3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(CCCC(F)OCc1ccccc1)c1ccc(N2CCC(O)(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
InChIInChI=1S/C42H52FN5O5/c1-30(6-5-9-38(43)53-28-31-7-3-2-4-8-31)32-10-12-34(13-11-32)46-20-18-42(52,19-21-46)29-45-22-24-47(25-23-45)35-14-15-36-33(26-35)27-48(41(36)51)37-16-17-39(49)44-40(37)50/h2-4,7-8,10-15,26,30,37-38,52H,5-6,9,16-25,27-29H2,1H3,(H,44,49,50)
InChIKeyVOVBMHZYHONFBD-UHFFFAOYSA-N
XLogP5.39
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.91
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-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 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155031266) is 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(CCCC(F)OCc1ccccc1)c1ccc(N2CCC(O)(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.
What is the InChIKey of 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VOVBMHZYHONFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52FN5O5/c1-30(6-5-9-38(43)53-28-31-7-3-2-4-8-31)32-10-12-34(13-11-32)46-20-18-42(52,19-21-46)29-45-22-24-47(25-23-45)35-14-15-36-33(26-35)27-48(41(36)51)37-16-17-39(49)44-40(37)50/h2-4,7-8,10-15,26,30,37-38,52H,5-6,9,16-25,27-29H2,1H3,(H,44,49,50).
What are the key properties of 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 725.91 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[1-[4-(6-fluoro-6-phenylmethoxyhexan-2-yl)phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155031266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).