(3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C44H50N4O5 — CID 170728616

About (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

(3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170728616) has the molecular formula C44H50N4O5 and a molecular weight of 714.91 g/mol. Its IUPAC name is (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170728616
• Molecular Formula: C44H50N4O5
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.38
• IUPAC Name: (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(CN3CCC(c4ccc(N[C@@H]5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1[C@H]1c2ccc(O)cc2OC[C@H]1c1ccccc1
• InChI: InChI=1S/C44H50N4O5/c1-52-40-25-34(11-13-36(40)43-37-14-12-35(49)26-41(37)53-28-38(43)32-5-3-2-4-6-32)48-23-17-29(18-24-48)27-47-21-19-31(20-22-47)30-7-9-33(10-8-30)45-39-15-16-42(50)46-44(39)51/h2-14,25-26,29,31,38-39,43,45,49H,15-24,27-28H2,1H3,(H,46,50,51)/t38-,39+,43-/m0/s1
• InChIKey: OMYSZRUHIMRJIW-SEMJGQCXSA-N
• XLogP: 7.02
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
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 (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170728616) is (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(N2CCC(CN3CCC(c4ccc(N[C@@H]5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1[C@H]1c2ccc(O)cc2OC[C@H]1c1ccccc1.

What is the InChIKey of (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is OMYSZRUHIMRJIW-SEMJGQCXSA-N. The full InChI is InChI=1S/C44H50N4O5/c1-52-40-25-34(11-13-36(40)43-37-14-12-35(49)26-41(37)53-28-38(43)32-5-3-2-4-6-32)48-23-17-29(18-24-48)27-47-21-19-31(20-22-47)30-7-9-33(10-8-30)45-39-15-16-42(50)46-44(39)51/h2-14,25-26,29,31,38-39,43,45,49H,15-24,27-28H2,1H3,(H,46,50,51)/t38-,39+,43-/m0/s1.

What are the key properties of (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

(3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 714.91 g/mol, XLogP of 7.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170728616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).