(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one

C26H32N2O5 — CID 73387452

IUPAC(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](O)C1
InChIInChI=1S/C26H32N2O5/c1-31-25-16-20(6-9-23(25)32-15-14-27-12-10-21(29)17-27)28-13-11-24(26(28)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,16,18,21,24,29H,2-3,10-15,17H2,1H3/t21-,24+/m1/s1
InChIKeyQYLFENLEPNSSPZ-QPPBQGQZSA-N
MW452.55 g/mol
LogP3.20
Rot. Bonds9

About (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one

(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one (PubChem CID 73387452) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one
PubChem CID73387452
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](O)C1
InChIInChI=1S/C26H32N2O5/c1-31-25-16-20(6-9-23(25)32-15-14-27-12-10-21(29)17-27)28-13-11-24(26(28)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,16,18,21,24,29H,2-3,10-15,17H2,1H3/t21-,24+/m1/s1
InChIKeyQYLFENLEPNSSPZ-QPPBQGQZSA-N
XLogP3.20
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
CID 73386757
N-[2-[4-[3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-methoxyphenoxy]ethyl]-N-methylacetamide
CID 90004706
(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidin-2-one
CID 73387814
1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 118284379
(3S)-1-[4-[2-[(3R)-3-aminopyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one;(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-(2-morpholin-4-ylethoxy)phenyl]pyrrolidin-2-one;(3R)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidin-2-one;(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidin-2-one;(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxy-3-methylazetidin-1-yl)ethoxy]-3-methoxyphenyl]pyrrolidin-2-one;(3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one;(3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-pyrrolidin-1-ylazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
CID 160994540
(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 144585819
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one
CID 73387699
4-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-2H-pyrrol-5-one
CID 118284335
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
CID 73386863
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one
CID 118284297
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one
CID 126651604
1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-(4-methylphenoxy)pyrrolidin-2-one
CID 160523814

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one (CID 73387452) is (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one is COc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](O)C1.
What is the InChIKey of (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is QYLFENLEPNSSPZ-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-31-25-16-20(6-9-23(25)32-15-14-27-12-10-21(29)17-27)28-13-11-24(26(28)30)33-22-7-4-19(5-8-22)18-2-3-18/h4-9,16,18,21,24,29H,2-3,10-15,17H2,1H3/t21-,24+/m1/s1.
What are the key properties of (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one?
(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 452.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 73387452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).