2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C92H90N10O13 — CID 160882894

About 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione

2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 160882894) has the molecular formula C92H90N10O13 and a molecular weight of 1543.79 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 160882894
• Molecular Formula: C92H90N10O13
• Molecular Weight: 1543.79 g/mol
• Exact Mass: 1542.67
• IUPAC Name: 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(Oc4ccc(N5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)nc4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(Oc4ccc(N5CCNCC5)nc4)ccc3C2=O)C(=O)N1.O=CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1
• InChI: InChI=1S/C46H45N5O6.C24H22O3.C22H23N5O4/c52-34-9-15-39-32(26-34)8-14-38(30-4-2-1-3-5-30)44(39)31-6-10-35(11-7-31)56-25-24-49-20-22-50(23-21-49)42-18-13-37(28-47-42)57-36-12-16-40-33(27-36)29-51(46(40)55)41-17-19-43(53)48-45(41)54;25-14-15-27-21-10-6-18(7-11-21)24-22(17-4-2-1-3-5-17)12-8-19-16-20(26)9-13-23(19)24;28-20-6-4-18(21(29)25-20)27-13-14-11-15(1-3-17(14)22(27)30)31-16-2-5-19(24-12-16)26-9-7-23-8-10-26/h1-7,9-13,15-16,18,26-28,38,41,44,52H,8,14,17,19-25,29H2,(H,48,53,54);1-7,9-11,13-14,16,22,24,26H,8,12,15H2;1-3,5,11-12,18,23H,4,6-10,13H2,(H,25,28,29)/t38-,41?,44+;22-,24+;/m11./s1
• InChIKey: SNGLCNXHSBCFMF-XCWFFNSYSA-N
• XLogP: 12.28
• TPSA: 274.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.79
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 160882894) is 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(Oc4ccc(N5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)nc4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(Oc4ccc(N5CCNCC5)nc4)ccc3C2=O)C(=O)N1.O=CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1.

What is the InChIKey of 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SNGLCNXHSBCFMF-XCWFFNSYSA-N. The full InChI is InChI=1S/C46H45N5O6.C24H22O3.C22H23N5O4/c52-34-9-15-39-32(26-34)8-14-38(30-4-2-1-3-5-30)44(39)31-6-10-35(11-7-31)56-25-24-49-20-22-50(23-21-49)42-18-13-37(28-47-42)57-36-12-16-40-33(27-36)29-51(46(40)55)41-17-19-43(53)48-45(41)54;25-14-15-27-21-10-6-18(7-11-21)24-22(17-4-2-1-3-5-17)12-8-19-16-20(26)9-13-23(19)24;28-20-6-4-18(21(29)25-20)27-13-14-11-15(1-3-17(14)22(27)30)31-16-2-5-19(24-12-16)26-9-7-23-8-10-26/h1-7,9-13,15-16,18,26-28,38,41,44,52H,8,14,17,19-25,29H2,(H,48,53,54);1-7,9-11,13-14,16,22,24,26H,8,12,15H2;1-3,5,11-12,18,23H,4,6-10,13H2,(H,25,28,29)/t38-,41?,44+;22-,24+;/m11./s1.

What are the key properties of 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1543.79 g/mol, XLogP of 12.28, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 160882894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).