5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione

C44H49N5O5 — CID 178026535

IUPAC5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1.O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC4)CC3)ccc21
InChIInChI=1S/C39H42N4O3.C5H7NO2/c44-33-11-13-35-37(23-33)46-26-36(28-4-2-1-3-5-28)38(35)29-6-8-31(9-7-29)42-16-14-27(15-17-42)25-41-18-20-43(21-19-41)32-10-12-34-30(22-32)24-40-39(34)45;7-4-2-1-3-5(8)6-4/h1-13,22-23,27,36,38,44H,14-21,24-26H2,(H,40,45);1-3H2,(H,6,7,8)/t36-,38?;/m1./s1
InChIKeyOSAWUBIJKIEVEG-ZYPSDWAUSA-N
MW727.91 g/mol
LogP5.80
Rot. Bonds6

About 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione

5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione (PubChem CID 178026535) has the molecular formula C44H49N5O5 and a molecular weight of 727.91 g/mol. Its IUPAC name is 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione.

Molecular Properties

Compound Name5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
PubChem CID178026535
Molecular FormulaC44H49N5O5
Molecular Weight727.91 g/mol
Exact Mass727.37
IUPAC Name5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1.O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC4)CC3)ccc21
InChIInChI=1S/C39H42N4O3.C5H7NO2/c44-33-11-13-35-37(23-33)46-26-36(28-4-2-1-3-5-28)38(35)29-6-8-31(9-7-29)42-16-14-27(15-17-42)25-41-18-20-43(21-19-41)32-10-12-34-30(22-32)24-40-39(34)45;7-4-2-1-3-5(8)6-4/h1-13,22-23,27,36,38,44H,14-21,24-26H2,(H,40,45);1-3H2,(H,6,7,8)/t36-,38?;/m1./s1
InChIKeyOSAWUBIJKIEVEG-ZYPSDWAUSA-N
XLogP5.80
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 55.80
H-Bond Donors ≤ 53
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 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione with MolForge

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Related Compounds

5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 166648764
6-fluoro-5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
CID 178026532
butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 156802456
5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 174264799
3-[6-[4-[[1-[4-[(3S)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155625220
(3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155172545
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 155172455
(3S)-3-[6-[4-[2-[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155625225
3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155172483
6-fluoro-5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methyl-3H-isoindol-1-one;piperidine-2,6-dione
CID 156802507
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 155172491
(3S,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione;ethane;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;bis(3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione)
CID 161465755

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione?
The IUPAC name of 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione (CID 178026535) is 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione.
What is the SMILES notation for 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione?
The canonical SMILES for 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione is O=C1CCCC(=O)N1.O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC4)CC3)ccc21.
What is the InChIKey of 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione?
The InChIKey is OSAWUBIJKIEVEG-ZYPSDWAUSA-N. The full InChI is InChI=1S/C39H42N4O3.C5H7NO2/c44-33-11-13-35-37(23-33)46-26-36(28-4-2-1-3-5-28)38(35)29-6-8-31(9-7-29)42-16-14-27(15-17-42)25-41-18-20-43(21-19-41)32-10-12-34-30(22-32)24-40-39(34)45;7-4-2-1-3-5(8)6-4/h1-13,22-23,27,36,38,44H,14-21,24-26H2,(H,40,45);1-3H2,(H,6,7,8)/t36-,38?;/m1./s1.
What are the key properties of 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione?
5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione has a molecular weight of 727.91 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione is sourced from PubChem (CID 178026535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).