sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol

C46H50IN4NaO4 — CID 167601418

IUPACsodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol
SMILESCI.COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3O)C2)nc1.[H-].[Na+]
InChIInChI=1S/C23H24N2O2.C22H22N2O2.CH3I.Na.H/c1-17-8-11-23(24-15-17)27-20-12-13-25(16-20)21-10-9-19(14-22(21)26-2)18-6-4-3-5-7-18;1-16-7-10-22(23-14-16)26-19-11-12-24(15-19)20-9-8-18(13-21(20)25)17-5-3-2-4-6-17;1-2;;/h3-11,14-15,20H,12-13,16H2,1-2H3;2-10,13-14,19,25H,11-12,15H2,1H3;1H3;;/q;;;+1;-1/t20-;19-;;;/m11.../s1
InChIKeyQLMDPHBISADOAH-BHUNACHASA-N
MW872.82 g/mol
LogP7.31
Rot. Bonds9

About sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol

sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol (PubChem CID 167601418) has the molecular formula C46H50IN4NaO4 and a molecular weight of 872.82 g/mol. Its IUPAC name is sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol.

Molecular Properties

Compound Namesodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol
PubChem CID167601418
Molecular FormulaC46H50IN4NaO4
Molecular Weight872.82 g/mol
Exact Mass872.28
IUPAC Namesodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol
SMILESCI.COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3O)C2)nc1.[H-].[Na+]
InChIInChI=1S/C23H24N2O2.C22H22N2O2.CH3I.Na.H/c1-17-8-11-23(24-15-17)27-20-12-13-25(16-20)21-10-9-19(14-22(21)26-2)18-6-4-3-5-7-18;1-16-7-10-22(23-14-16)26-19-11-12-24(15-19)20-9-8-18(13-21(20)25)17-5-3-2-4-6-17;1-2;;/h3-11,14-15,20H,12-13,16H2,1-2H3;2-10,13-14,19,25H,11-12,15H2,1H3;1H3;;/q;;;+1;-1/t20-;19-;;;/m11.../s1
InChIKeyQLMDPHBISADOAH-BHUNACHASA-N
XLogP7.31
TPSA80.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.82
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol?
The IUPAC name of sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol (CID 167601418) is sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol.
What is the SMILES notation for sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol?
The canonical SMILES for sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol is CI.COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3O)C2)nc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol?
The InChIKey is QLMDPHBISADOAH-BHUNACHASA-N. The full InChI is InChI=1S/C23H24N2O2.C22H22N2O2.CH3I.Na.H/c1-17-8-11-23(24-15-17)27-20-12-13-25(16-20)21-10-9-19(14-22(21)26-2)18-6-4-3-5-7-18;1-16-7-10-22(23-14-16)26-19-11-12-24(15-19)20-9-8-18(13-21(20)25)17-5-3-2-4-6-17;1-2;;/h3-11,14-15,20H,12-13,16H2,1-2H3;2-10,13-14,19,25H,11-12,15H2,1H3;1H3;;/q;;;+1;-1/t20-;19-;;;/m11.../s1.
What are the key properties of sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol?
sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol has a molecular weight of 872.82 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;iodomethane;2-[(3R)-1-(2-methoxy-4-phenylphenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol is sourced from PubChem (CID 167601418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).