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

C29H29FN6O3 — CID 171829038

IUPAC3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(C(c5ccncc5)c5ccncc5)CC4)cc(F)c3C2=O)C(=O)N1
InChIInChI=1S/C29H29FN6O3/c30-23-16-19(15-22-18-36(29(39)26(22)23)24-1-2-25(37)33-28(24)38)17-34-11-13-35(14-12-34)27(20-3-7-31-8-4-20)21-5-9-32-10-6-21/h3-10,15-16,24,27H,1-2,11-14,17-18H2,(H,33,37,38)
InChIKeyYLYKGEGZPSYFBM-UHFFFAOYSA-N
MW528.59 g/mol
LogP2.28
Rot. Bonds6

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

3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829038) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171829038
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCN(C(c5ccncc5)c5ccncc5)CC4)cc(F)c3C2=O)C(=O)N1
InChIInChI=1S/C29H29FN6O3/c30-23-16-19(15-22-18-36(29(39)26(22)23)24-1-2-25(37)33-28(24)38)17-34-11-13-35(14-12-34)27(20-3-7-31-8-4-20)21-5-9-32-10-6-21/h3-10,15-16,24,27H,1-2,11-14,17-18H2,(H,33,37,38)
InChIKeyYLYKGEGZPSYFBM-UHFFFAOYSA-N
XLogP2.28
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829305
3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829035
3-(4-fluoro-3-oxo-6-pyridin-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171545904
3-[6-[4-(4-benzhydrylpiperazin-1-yl)piperidine-1-carbonyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177163438
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]-N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 168871966
5-[[4-[bis(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171828953
3-[5-fluoro-6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310239
3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310506
3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310547

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829038) is 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCN(C(c5ccncc5)c5ccncc5)CC4)cc(F)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YLYKGEGZPSYFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c30-23-16-19(15-22-18-36(29(39)26(22)23)24-1-2-25(37)33-28(24)38)17-34-11-13-35(14-12-34)27(20-3-7-31-8-4-20)21-5-9-32-10-6-21/h3-10,15-16,24,27H,1-2,11-14,17-18H2,(H,33,37,38).
What are the key properties of 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.59 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(dipyridin-4-ylmethyl)piperazin-1-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).