3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione

C45H46N2O5 — CID 167478933

IUPAC3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(OCc3ccc(CNCCCCOc4ccc([C@H]5c6ccc(O)cc6CC[C@H]5c5ccccc5)cc4)cc3)c2)C(=O)N1
InChIInChI=1S/C45H46N2O5/c48-37-18-22-41-36(27-37)17-21-40(33-7-2-1-3-8-33)44(41)34-15-19-38(20-16-34)51-26-5-4-25-46-29-31-11-13-32(14-12-31)30-52-39-10-6-9-35(28-39)42-23-24-43(49)47-45(42)50/h1-3,6-16,18-20,22,27-28,40,42,44,46,48H,4-5,17,21,23-26,29-30H2,(H,47,49,50)/t40-,42?,44+/m0/s1
InChIKeyDKAMCJGPDABKHS-XKTFKIQNSA-N
MW694.87 g/mol
LogP8.30
Rot. Bonds14

About 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione

3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione (PubChem CID 167478933) has the molecular formula C45H46N2O5 and a molecular weight of 694.87 g/mol. Its IUPAC name is 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione
PubChem CID167478933
Molecular FormulaC45H46N2O5
Molecular Weight694.87 g/mol
Exact Mass694.34
IUPAC Name3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(OCc3ccc(CNCCCCOc4ccc([C@H]5c6ccc(O)cc6CC[C@H]5c5ccccc5)cc4)cc3)c2)C(=O)N1
InChIInChI=1S/C45H46N2O5/c48-37-18-22-41-36(27-37)17-21-40(33-7-2-1-3-8-33)44(41)34-15-19-38(20-16-34)51-26-5-4-25-46-29-31-11-13-32(14-12-31)30-52-39-10-6-9-35(28-39)42-23-24-43(49)47-45(42)50/h1-3,6-16,18-20,22,27-28,40,42,44,46,48H,4-5,17,21,23-26,29-30H2,(H,47,49,50)/t40-,42?,44+/m0/s1
InChIKeyDKAMCJGPDABKHS-XKTFKIQNSA-N
XLogP8.30
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione (CID 167478933) is 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione is O=C1CCC(c2cccc(OCc3ccc(CNCCCCOc4ccc([C@H]5c6ccc(O)cc6CC[C@H]5c5ccccc5)cc4)cc3)c2)C(=O)N1.
What is the InChIKey of 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione?
The InChIKey is DKAMCJGPDABKHS-XKTFKIQNSA-N. The full InChI is InChI=1S/C45H46N2O5/c48-37-18-22-41-36(27-37)17-21-40(33-7-2-1-3-8-33)44(41)34-15-19-38(20-16-34)51-26-5-4-25-46-29-31-11-13-32(14-12-31)30-52-39-10-6-9-35(28-39)42-23-24-43(49)47-45(42)50/h1-3,6-16,18-20,22,27-28,40,42,44,46,48H,4-5,17,21,23-26,29-30H2,(H,47,49,50)/t40-,42?,44+/m0/s1.
What are the key properties of 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione?
3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione has a molecular weight of 694.87 g/mol, XLogP of 8.30, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167478933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).