(3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H45N3O6 — CID 134583013

About (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134583013) has the molecular formula C46H45N3O6 and a molecular weight of 735.88 g/mol. Its IUPAC name is (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 134583013
• Molecular Formula: C46H45N3O6
• Molecular Weight: 735.88 g/mol
• Exact Mass: 735.33
• IUPAC Name: (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ccc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1OCCCCCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1
• InChI: InChI=1S/C46H45N3O6/c47-40-20-13-32(31-11-18-39-34(25-31)28-49(46(39)53)41-21-22-43(51)48-45(41)52)27-42(40)55-24-6-2-5-23-54-36-15-9-30(10-16-36)44-37(29-7-3-1-4-8-29)17-12-33-26-35(50)14-19-38(33)44/h1,3-4,7-11,13-16,18-20,25-27,37,41,44,50H,2,5-6,12,17,21-24,28,47H2,(H,48,51,52)/t37-,41+,44+/m1/s1
• InChIKey: GTZFAAIEMZIYGP-SIXSXZDZSA-N
• XLogP: 7.89
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.88
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134583013) is (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ccc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1OCCCCCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1.

What is the InChIKey of (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GTZFAAIEMZIYGP-SIXSXZDZSA-N. The full InChI is InChI=1S/C46H45N3O6/c47-40-20-13-32(31-11-18-39-34(25-31)28-49(46(39)53)41-21-22-43(51)48-45(41)52)27-42(40)55-24-6-2-5-23-54-36-15-9-30(10-16-36)44-37(29-7-3-1-4-8-29)17-12-33-26-35(50)14-19-38(33)44/h1,3-4,7-11,13-16,18-20,25-27,37,41,44,50H,2,5-6,12,17,21-24,28,47H2,(H,48,51,52)/t37-,41+,44+/m1/s1.

What are the key properties of (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 735.88 g/mol, XLogP of 7.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134583013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).