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

C45H50N4O6 — CID 146567342

IUPAC(3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CCCCCOc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2
InChIInChI=1S/C45H50N4O6/c1-54-40-28-34(26-33-29-49(45(53)43(33)40)39-18-19-41(51)46-44(39)52)48-23-21-47(22-24-48)20-6-3-7-25-55-36-14-10-31(11-15-36)42-37(30-8-4-2-5-9-30)16-12-32-27-35(50)13-17-38(32)42/h2,4-5,8-11,13-15,17,26-28,37,39,42,50H,3,6-7,12,16,18-25,29H2,1H3,(H,46,51,52)/t37-,39+,42+/m1/s1
InChIKeyZWKUCDGDWCSXJF-QJDYDKQLSA-N
MW742.92 g/mol
LogP6.39
Rot. Bonds12

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

(3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146567342) has the molecular formula C45H50N4O6 and a molecular weight of 742.92 g/mol. Its IUPAC name is (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146567342
Molecular FormulaC45H50N4O6
Molecular Weight742.92 g/mol
Exact Mass742.37
IUPAC Name(3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CCCCCOc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2
InChIInChI=1S/C45H50N4O6/c1-54-40-28-34(26-33-29-49(45(53)43(33)40)39-18-19-41(51)46-44(39)52)48-23-21-47(22-24-48)20-6-3-7-25-55-36-14-10-31(11-15-36)42-37(30-8-4-2-5-9-30)16-12-32-27-35(50)13-17-38(32)42/h2,4-5,8-11,13-15,17,26-28,37,39,42,50H,3,6-7,12,16,18-25,29H2,1H3,(H,46,51,52)/t37-,39+,42+/m1/s1
InChIKeyZWKUCDGDWCSXJF-QJDYDKQLSA-N
XLogP6.39
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-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 (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146567342) is (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(CCCCCOc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZWKUCDGDWCSXJF-QJDYDKQLSA-N. The full InChI is InChI=1S/C45H50N4O6/c1-54-40-28-34(26-33-29-49(45(53)43(33)40)39-18-19-41(51)46-44(39)52)48-23-21-47(22-24-48)20-6-3-7-25-55-36-14-10-31(11-15-36)42-37(30-8-4-2-5-9-30)16-12-32-27-35(50)13-17-38(32)42/h2,4-5,8-11,13-15,17,26-28,37,39,42,50H,3,6-7,12,16,18-25,29H2,1H3,(H,46,51,52)/t37-,39+,42+/m1/s1.
What are the key properties of (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 742.92 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146567342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).