(3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H51N5O4 — CID 146567083

About (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146567083) has the molecular formula C46H51N5O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146567083
• Molecular Formula: C46H51N5O4
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.39
• IUPAC Name: (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CCN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C46H51N5O4/c1-2-40(33-6-4-3-5-7-33)44(35-10-15-39(52)16-11-35)34-8-12-37(13-9-34)49-24-21-32(22-25-49)20-23-48-26-28-50(29-27-48)38-14-17-41-36(30-38)31-51(46(41)55)42-18-19-43(53)47-45(42)54/h3-17,30,32,42,52H,2,18-29,31H2,1H3,(H,47,53,54)/b44-40+/t42-/m0/s1
• InChIKey: AHSLHIRQBPQWTC-XJXVEUMMSA-N
• XLogP: 6.95
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146567083) is (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CCN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.

What is the InChIKey of (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AHSLHIRQBPQWTC-XJXVEUMMSA-N. The full InChI is InChI=1S/C46H51N5O4/c1-2-40(33-6-4-3-5-7-33)44(35-10-15-39(52)16-11-35)34-8-12-37(13-9-34)49-24-21-32(22-25-49)20-23-48-26-28-50(29-27-48)38-14-17-41-36(30-38)31-51(46(41)55)42-18-19-43(53)47-45(42)54/h3-17,30,32,42,52H,2,18-29,31H2,1H3,(H,47,53,54)/b44-40+/t42-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 737.95 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146567083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).