5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione

C45H49N5O4 — CID 167122940

About 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167122940) has the molecular formula C45H49N5O4 and a molecular weight of 723.92 g/mol. Its IUPAC name is 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167122940
• Molecular Formula: C45H49N5O4
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.38
• IUPAC Name: 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)CN1
• InChI: InChI=1S/C45H49N5O4/c51-37-13-16-39-33(26-37)8-14-38(31-4-2-1-3-5-31)43(39)32-6-9-34(10-7-32)48-20-18-30(19-21-48)29-47-22-24-49(25-23-47)35-11-15-40-41(27-35)45(54)50(44(40)53)36-12-17-42(52)46-28-36/h1-7,9-11,13,15-16,26-27,30,36,38,43,51H,8,12,14,17-25,28-29H2,(H,46,52)/t36?,38-,43+/m1/s1
• InChIKey: XVGJGQZNBYCUOX-GVVDIDGQSA-N
• XLogP: 6.17
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione (CID 167122940) is 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)CN1.

What is the InChIKey of 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XVGJGQZNBYCUOX-GVVDIDGQSA-N. The full InChI is InChI=1S/C45H49N5O4/c51-37-13-16-39-33(26-37)8-14-38(31-4-2-1-3-5-31)43(39)32-6-9-34(10-7-32)48-20-18-30(19-21-48)29-47-22-24-49(25-23-47)35-11-15-40-41(27-35)45(54)50(44(40)53)36-12-17-42(52)46-28-36/h1-7,9-11,13,15-16,26-27,30,36,38,43,51H,8,12,14,17-25,28-29H2,(H,46,52)/t36?,38-,43+/m1/s1.

What are the key properties of 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 723.92 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167122940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).