(2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen

C29H45NO2 — CID 143822726

IUPAC(2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen
SMILESCC.CCC[C@H]1C(=O)C(CCc2ccc(OC)cc2)[C@H](c2ccc(C(C)(C)C)cc2)N1C.[H][H]
InChIInChI=1S/C27H37NO2.C2H6.H2/c1-7-8-24-26(29)23(18-11-19-9-16-22(30-6)17-10-19)25(28(24)5)20-12-14-21(15-13-20)27(2,3)4;1-2;/h9-10,12-17,23-25H,7-8,11,18H2,1-6H3;1-2H3;1H/t23?,24-,25-;;/m0../s1
InChIKeyOPKYPAZUWUTCDW-CVVWHFLSSA-N
MW439.68 g/mol
LogP7.24
Rot. Bonds7

About (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen

(2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen (PubChem CID 143822726) has the molecular formula C29H45NO2 and a molecular weight of 439.68 g/mol. Its IUPAC name is (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen
PubChem CID143822726
Molecular FormulaC29H45NO2
Molecular Weight439.68 g/mol
Exact Mass439.35
IUPAC Name(2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen
SMILESCC.CCC[C@H]1C(=O)C(CCc2ccc(OC)cc2)[C@H](c2ccc(C(C)(C)C)cc2)N1C.[H][H]
InChIInChI=1S/C27H37NO2.C2H6.H2/c1-7-8-24-26(29)23(18-11-19-9-16-22(30-6)17-10-19)25(28(24)5)20-12-14-21(15-13-20)27(2,3)4;1-2;/h9-10,12-17,23-25H,7-8,11,18H2,1-6H3;1-2H3;1H/t23?,24-,25-;;/m0../s1
InChIKeyOPKYPAZUWUTCDW-CVVWHFLSSA-N
XLogP7.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one
CID 143822944
2-(4-tert-butylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(2-methylpropyl)imidazolidin-4-one
CID 68733440
1-(benzylamino)-4-(4-tert-butylphenyl)-3-[2-(4-methoxyphenyl)ethyl]imidazolidin-2-one
CID 25015934
ethane;1-methoxy-4-propylbenzene
CID 142085762
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719148
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719178
4-(4-tert-butylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-(sulfamoylamino)imidazolidine
CID 25017496
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719111
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719140
1-methoxy-4-[1,1,3-tris(4-methoxyphenyl)propyl]benzene
CID 22900338
(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one
CID 10646916
(4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9244393

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen?
The IUPAC name of (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen (CID 143822726) is (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen.
What is the SMILES notation for (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen?
The canonical SMILES for (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen is CC.CCC[C@H]1C(=O)C(CCc2ccc(OC)cc2)[C@H](c2ccc(C(C)(C)C)cc2)N1C.[H][H].
What is the InChIKey of (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen?
The InChIKey is OPKYPAZUWUTCDW-CVVWHFLSSA-N. The full InChI is InChI=1S/C27H37NO2.C2H6.H2/c1-7-8-24-26(29)23(18-11-19-9-16-22(30-6)17-10-19)25(28(24)5)20-12-14-21(15-13-20)27(2,3)4;1-2;/h9-10,12-17,23-25H,7-8,11,18H2,1-6H3;1-2H3;1H/t23?,24-,25-;;/m0../s1.
What are the key properties of (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen?
(2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen has a molecular weight of 439.68 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(4-tert-butylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-propylpyrrolidin-3-one;ethane;molecular hydrogen is sourced from PubChem (CID 143822726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).