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

C42H44N4O5 — CID 134580042

IUPAC3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C42H44N4O5/c47-33-10-15-36-29(25-33)8-13-35(27-4-2-1-3-5-27)40(36)28-6-11-34(12-7-28)51-23-22-45-20-18-31(19-21-45)43-32-9-14-37-30(24-32)26-46(42(37)50)38-16-17-39(48)44-41(38)49/h1-7,9-12,14-15,24-25,31,35,38,40,43,47H,8,13,16-23,26H2,(H,44,48,49)/t35-,38?,40+/m1/s1
InChIKeyZMGLQKUXVLEZOJ-DRVDFWSTSA-N
MW684.84 g/mol
LogP5.97
Rot. Bonds9

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

3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134580042) has the molecular formula C42H44N4O5 and a molecular weight of 684.84 g/mol. Its IUPAC name is 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134580042
Molecular FormulaC42H44N4O5
Molecular Weight684.84 g/mol
Exact Mass684.33
IUPAC Name3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C42H44N4O5/c47-33-10-15-36-29(25-33)8-13-35(27-4-2-1-3-5-27)40(36)28-6-11-34(12-7-28)51-23-22-45-20-18-31(19-21-45)43-32-9-14-37-30(24-32)26-46(42(37)50)38-16-17-39(48)44-41(38)49/h1-7,9-12,14-15,24-25,31,35,38,40,43,47H,8,13,16-23,26H2,(H,44,48,49)/t35-,38?,40+/m1/s1
InChIKeyZMGLQKUXVLEZOJ-DRVDFWSTSA-N
XLogP5.97
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134580042) is 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZMGLQKUXVLEZOJ-DRVDFWSTSA-N. The full InChI is InChI=1S/C42H44N4O5/c47-33-10-15-36-29(25-33)8-13-35(27-4-2-1-3-5-27)40(36)28-6-11-34(12-7-28)51-23-22-45-20-18-31(19-21-45)43-32-9-14-37-30(24-32)26-46(42(37)50)38-16-17-39(48)44-41(38)49/h1-7,9-12,14-15,24-25,31,35,38,40,43,47H,8,13,16-23,26H2,(H,44,48,49)/t35-,38?,40+/m1/s1.
What are the key properties of 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 684.84 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134580042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).