3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H50N6O5 — CID 170728513

IUPAC3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5CC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9OC[C@@H]8c8ccccc8)cn7)CC6)C5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H50N6O5/c53-35-8-10-37-40(23-35)57-29-38(31-4-2-1-3-5-31)43(37)32-6-12-41(47-26-32)51-16-14-46(15-17-51)24-30(25-46)27-49-18-20-50(21-19-49)34-7-9-36-33(22-34)28-52(45(36)56)39-11-13-42(54)48-44(39)55/h1-10,12,22-23,26,30,38-39,43,53H,11,13-21,24-25,27-29H2,(H,48,54,55)/t38-,39?,43-/m1/s1
InChIKeyMOXUHRVGVLTQQM-PQGYCHLWSA-N
MW766.94 g/mol
LogP5.68
Rot. Bonds7

About 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170728513) has the molecular formula C46H50N6O5 and a molecular weight of 766.94 g/mol. Its IUPAC name is 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170728513
Molecular FormulaC46H50N6O5
Molecular Weight766.94 g/mol
Exact Mass766.38
IUPAC Name3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5CC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9OC[C@@H]8c8ccccc8)cn7)CC6)C5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H50N6O5/c53-35-8-10-37-40(23-35)57-29-38(31-4-2-1-3-5-31)43(37)32-6-12-41(47-26-32)51-16-14-46(15-17-51)24-30(25-46)27-49-18-20-50(21-19-49)34-7-9-36-33(22-34)28-52(45(36)56)39-11-13-42(54)48-44(39)55/h1-10,12,22-23,26,30,38-39,43,53H,11,13-21,24-25,27-29H2,(H,48,54,55)/t38-,39?,43-/m1/s1
InChIKeyMOXUHRVGVLTQQM-PQGYCHLWSA-N
XLogP5.68
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-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-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170728513) is 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CC5CC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9OC[C@@H]8c8ccccc8)cn7)CC6)C5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MOXUHRVGVLTQQM-PQGYCHLWSA-N. The full InChI is InChI=1S/C46H50N6O5/c53-35-8-10-37-40(23-35)57-29-38(31-4-2-1-3-5-31)43(37)32-6-12-41(47-26-32)51-16-14-46(15-17-51)24-30(25-46)27-49-18-20-50(21-19-49)34-7-9-36-33(22-34)28-52(45(36)56)39-11-13-42(54)48-44(39)55/h1-10,12,22-23,26,30,38-39,43,53H,11,13-21,24-25,27-29H2,(H,48,54,55)/t38-,39?,43-/m1/s1.
What are the key properties of 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 766.94 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[7-[5-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-2-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).