(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide

C26H33N3O4 — CID 92723024

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)NCCCN2CCCC2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C26H33N3O4/c1-32-23-11-10-19(16-24(23)33-2)22(29-18-20-8-3-4-9-21(20)26(29)31)17-25(30)27-12-7-15-28-13-5-6-14-28/h3-4,8-11,16,22H,5-7,12-15,17-18H2,1-2H3,(H,27,30)/t22-/m1/s1
InChIKeyILRFUOGTGUWQMB-JOCHJYFZSA-N
MW451.57 g/mol
LogP3.39
Rot. Bonds10

About (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide

(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 92723024) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID92723024
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)NCCCN2CCCC2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C26H33N3O4/c1-32-23-11-10-19(16-24(23)33-2)22(29-18-20-8-3-4-9-21(20)26(29)31)17-25(30)27-12-7-15-28-13-5-6-14-28/h3-4,8-11,16,22H,5-7,12-15,17-18H2,1-2H3,(H,27,30)/t22-/m1/s1
InChIKeyILRFUOGTGUWQMB-JOCHJYFZSA-N
XLogP3.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723130
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 45106629
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92722931
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
CID 92723066
(3R)-N-(3-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691045

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 92723024) is (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide is COc1ccc([C@@H](CC(=O)NCCCN2CCCC2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is ILRFUOGTGUWQMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-32-23-11-10-19(16-24(23)33-2)22(29-18-20-8-3-4-9-21(20)26(29)31)17-25(30)27-12-7-15-28-13-5-6-14-28/h3-4,8-11,16,22H,5-7,12-15,17-18H2,1-2H3,(H,27,30)/t22-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide?
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 451.57 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 92723024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).