(3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H49N3O5 — CID 134579622

IUPAC(3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(CCOCc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1)C1CCC(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C45H49N3O5/c1-47(36-15-11-30(12-16-36)33-13-19-40-35(25-33)27-48(45(40)52)41-21-22-42(50)46-44(41)51)23-24-53-28-29-7-9-32(10-8-29)43-38(31-5-3-2-4-6-31)18-14-34-26-37(49)17-20-39(34)43/h2-10,13,17,19-20,25-26,30,36,38,41,43,49H,11-12,14-16,18,21-24,27-28H2,1H3,(H,46,50,51)/t30?,36?,38-,41+,43+/m1/s1
InChIKeyIFFJMOZOLVHKAT-HOYJRKFMSA-N
MW711.90 g/mol
LogP7.19
Rot. Bonds10

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

(3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134579622) has the molecular formula C45H49N3O5 and a molecular weight of 711.90 g/mol. Its IUPAC name is (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134579622
Molecular FormulaC45H49N3O5
Molecular Weight711.90 g/mol
Exact Mass711.37
IUPAC Name(3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(CCOCc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1)C1CCC(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C45H49N3O5/c1-47(36-15-11-30(12-16-36)33-13-19-40-35(25-33)27-48(45(40)52)41-21-22-42(50)46-44(41)51)23-24-53-28-29-7-9-32(10-8-29)43-38(31-5-3-2-4-6-31)18-14-34-26-37(49)17-20-39(34)43/h2-10,13,17,19-20,25-26,30,36,38,41,43,49H,11-12,14-16,18,21-24,27-28H2,1H3,(H,46,50,51)/t30?,36?,38-,41+,43+/m1/s1
InChIKeyIFFJMOZOLVHKAT-HOYJRKFMSA-N
XLogP7.19
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.90
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177300071
(3S)-3-[6-[6-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexa-2,4-diynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167241743
3-[7-fluoro-6-[[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168870866
5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 158149301
5-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 158149300
(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
(3S)-3-[6-[4-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172908440
(3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171785594
3-[6-[3-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134582981
3-[6-[[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159898892
3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 171719891
3-[6-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134582405

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134579622) is (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(CCOCc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1)C1CCC(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IFFJMOZOLVHKAT-HOYJRKFMSA-N. The full InChI is InChI=1S/C45H49N3O5/c1-47(36-15-11-30(12-16-36)33-13-19-40-35(25-33)27-48(45(40)52)41-21-22-42(50)46-44(41)51)23-24-53-28-29-7-9-32(10-8-29)43-38(31-5-3-2-4-6-31)18-14-34-26-37(49)17-20-39(34)43/h2-10,13,17,19-20,25-26,30,36,38,41,43,49H,11-12,14-16,18,21-24,27-28H2,1H3,(H,46,50,51)/t30?,36?,38-,41+,43+/m1/s1.
What are the key properties of (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 711.90 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134579622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).