3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H48F2N4O5 — CID 134582696

IUPAC3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COC5=CCC([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)C=C5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H48F2N4O5/c45-44(46,28-55-35-12-7-30(8-13-35)41-36(29-5-2-1-3-6-29)14-9-31-26-34(51)11-16-37(31)41)19-4-20-48-21-23-49(24-22-48)33-10-15-38-32(25-33)27-50(43(38)54)39-17-18-40(52)47-42(39)53/h1-3,5-7,10-13,15-16,25-26,30,36,39,41,51H,4,8-9,14,17-24,27-28H2,(H,47,52,53)/t30?,36-,39?,41+/m1/s1
InChIKeyGVIJYBWMEAZZOR-KBLYMNQOSA-N
MW750.89 g/mol
LogP6.68
Rot. Bonds11

About 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134582696) has the molecular formula C44H48F2N4O5 and a molecular weight of 750.89 g/mol. Its IUPAC name is 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134582696
Molecular FormulaC44H48F2N4O5
Molecular Weight750.89 g/mol
Exact Mass750.36
IUPAC Name3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COC5=CCC([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)C=C5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H48F2N4O5/c45-44(46,28-55-35-12-7-30(8-13-35)41-36(29-5-2-1-3-6-29)14-9-31-26-34(51)11-16-37(31)41)19-4-20-48-21-23-49(24-22-48)33-10-15-38-32(25-33)27-50(43(38)54)39-17-18-40(52)47-42(39)53/h1-3,5-7,10-13,15-16,25-26,30,36,39,41,51H,4,8-9,14,17-24,27-28H2,(H,47,52,53)/t30?,36-,39?,41+/m1/s1
InChIKeyGVIJYBWMEAZZOR-KBLYMNQOSA-N
XLogP6.68
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134582696) is 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COC5=CCC([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)C=C5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GVIJYBWMEAZZOR-KBLYMNQOSA-N. The full InChI is InChI=1S/C44H48F2N4O5/c45-44(46,28-55-35-12-7-30(8-13-35)41-36(29-5-2-1-3-6-29)14-9-31-26-34(51)11-16-37(31)41)19-4-20-48-21-23-49(24-22-48)33-10-15-38-32(25-33)27-50(43(38)54)39-17-18-40(52)47-42(39)53/h1-3,5-7,10-13,15-16,25-26,30,36,39,41,51H,4,8-9,14,17-24,27-28H2,(H,47,52,53)/t30?,36-,39?,41+/m1/s1.
What are the key properties of 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 750.89 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[4,4-difluoro-5-[4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]oxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134582696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).