(3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H52FN5O5 — CID 174187374

About (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174187374) has the molecular formula C44H52FN5O5 and a molecular weight of 749.93 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174187374
• Molecular Formula: C44H52FN5O5
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.40
• IUPAC Name: (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7C7CCOCC7)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H52FN5O5/c45-38-25-31(42-35(29-13-21-55-22-14-29)5-1-30-24-34(51)4-7-36(30)42)2-8-39(38)49-15-11-28(12-16-49)26-47-17-19-48(20-18-47)33-3-6-37-32(23-33)27-50(44(37)54)40-9-10-41(52)46-43(40)53/h2-4,6-8,23-25,28-29,35,40,42,51H,1,5,9-22,26-27H2,(H,46,52,53)/t35-,40-,42+/m0/s1
• InChIKey: JLXFVUGRNAJEJD-HVSWJOKLSA-N
• XLogP: 5.45
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174187374) is (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7C7CCOCC7)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JLXFVUGRNAJEJD-HVSWJOKLSA-N. The full InChI is InChI=1S/C44H52FN5O5/c45-38-25-31(42-35(29-13-21-55-22-14-29)5-1-30-24-34(51)4-7-36(30)42)2-8-39(38)49-15-11-28(12-16-49)26-47-17-19-48(20-18-47)33-3-6-37-32(23-33)27-50(44(37)54)40-9-10-41(52)46-43(40)53/h2-4,6-8,23-25,28-29,35,40,42,51H,1,5,9-22,26-27H2,(H,46,52,53)/t35-,40-,42+/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 749.93 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174187374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).