1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one

C26H28N2O5 — CID 118282521

IUPAC1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-c4cccnc4)cc3)C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C26H28N2O5/c1-26(2,30)17-32-22-11-8-20(15-24(22)31-3)28-14-12-23(25(28)29)33-21-9-6-18(7-10-21)19-5-4-13-27-16-19/h4-11,13,15-16,23,30H,12,14,17H2,1-3H3
InChIKeySDCWOMVNMCXUAZ-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.09
Rot. Bonds8

About 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one (PubChem CID 118282521) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one
PubChem CID118282521
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-c4cccnc4)cc3)C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C26H28N2O5/c1-26(2,30)17-32-22-11-8-20(15-24(22)31-3)28-14-12-23(25(28)29)33-21-9-6-18(7-10-21)19-5-4-13-27-16-19/h4-11,13,15-16,23,30H,12,14,17H2,1-3H3
InChIKeySDCWOMVNMCXUAZ-UHFFFAOYSA-N
XLogP4.09
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(2-Hydroxy-2-methylpropoxy)-3-methoxyphenyl)-4-((pyridin-2-yloxy)methyl)pyridin-2(1H)-one
CID 58580251
4-(4-carbamoylphenyl)-N-(3,4-dimethoxyphenyl)-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide
CID 49786670
4-(4-acetamidophenyl)-N-(3,4-dimethoxyphenyl)-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide
CID 49790457
N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide
CID 49790960
4-(3-acetylphenyl)-N-(3,4-dimethoxyphenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 49790979
1-[2-[4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 134137981
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 49778380
N-[(1S)-1-[4-[1-(4-pyridin-4-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473447
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide
CID 46948012
4-(3-acetamidophenyl)-N-(3,4-dimethoxyphenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 46944017
N-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide
CID 46944018
4-(3-acetamidophenyl)-N-(3,4-dimethoxyphenyl)-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide
CID 46944196

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one (CID 118282521) is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one is COc1cc(N2CCC(Oc3ccc(-c4cccnc4)cc3)C2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one?
The InChIKey is SDCWOMVNMCXUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-26(2,30)17-32-22-11-8-20(15-24(22)31-3)28-14-12-23(25(28)29)33-21-9-6-18(7-10-21)19-5-4-13-27-16-19/h4-11,13,15-16,23,30H,12,14,17H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one?
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one has a molecular weight of 448.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-(4-pyridin-3-ylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 118282521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).