(3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H53F2N5O4 — CID 170706709

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

(3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170706709) has the molecular formula C45H53F2N5O4 and a molecular weight of 765.95 g/mol. Its IUPAC name is (3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170706709
• Molecular Formula: C45H53F2N5O4
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.41
• IUPAC Name: (3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]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(c6c(F)cc([C@H]7c8ccc(O)cc8CC[C@H]7C7CCCCC7)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H53F2N5O4/c46-38-24-31(42-35(29-4-2-1-3-5-29)9-6-30-23-34(53)8-11-36(30)42)25-39(47)43(38)51-16-14-28(15-17-51)26-49-18-20-50(21-19-49)33-7-10-37-32(22-33)27-52(45(37)56)40-12-13-41(54)48-44(40)55/h7-8,10-11,22-25,28-29,35,40,42,53H,1-6,9,12-21,26-27H2,(H,48,54,55)/t35-,40+,42+/m0/s1
• InChIKey: MJVPXXKIGSQTMJ-AIMZYSQMSA-N
• XLogP: 6.74
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170706709) is (3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]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(c6c(F)cc([C@H]7c8ccc(O)cc8CC[C@H]7C7CCCCC7)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is MJVPXXKIGSQTMJ-AIMZYSQMSA-N. The full InChI is InChI=1S/C45H53F2N5O4/c46-38-24-31(42-35(29-4-2-1-3-5-29)9-6-30-23-34(53)8-11-36(30)42)25-39(47)43(38)51-16-14-28(15-17-51)26-49-18-20-50(21-19-49)33-7-10-37-32(22-33)27-52(45(37)56)40-12-13-41(54)48-44(40)55/h7-8,10-11,22-25,28-29,35,40,42,53H,1-6,9,12-21,26-27H2,(H,48,54,55)/t35-,40+,42+/m0/s1.

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

(3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 765.95 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170706709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).