2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid

C22H24N2O5 — CID 163316297

IUPAC2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid
SMILESCOc1ccc(CN2CCCC2)c(C(C(=O)O)N2Cc3ccccc3C2=O)c1O
InChIInChI=1S/C22H24N2O5/c1-29-17-9-8-15(12-23-10-4-5-11-23)18(20(17)25)19(22(27)28)24-13-14-6-2-3-7-16(14)21(24)26/h2-3,6-9,19,25H,4-5,10-13H2,1H3,(H,27,28)
InChIKeyZZCOANRVKMGASW-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.78
Rot. Bonds6

About 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid

2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid (PubChem CID 163316297) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid
PubChem CID163316297
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid
SMILESCOc1ccc(CN2CCCC2)c(C(C(=O)O)N2Cc3ccccc3C2=O)c1O
InChIInChI=1S/C22H24N2O5/c1-29-17-9-8-15(12-23-10-4-5-11-23)18(20(17)25)19(22(27)28)24-13-14-6-2-3-7-16(14)21(24)26/h2-3,6-9,19,25H,4-5,10-13H2,1H3,(H,27,28)
InChIKeyZZCOANRVKMGASW-UHFFFAOYSA-N
XLogP2.78
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-chloro-2-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
CID 146381555
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723024
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 142079526
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethyl]-3H-isoindol-1-one
CID 155486491
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The IUPAC name of 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid (CID 163316297) is 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid.
What is the SMILES notation for 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The canonical SMILES for 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid is COc1ccc(CN2CCCC2)c(C(C(=O)O)N2Cc3ccccc3C2=O)c1O.
What is the InChIKey of 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The InChIKey is ZZCOANRVKMGASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-29-17-9-8-15(12-23-10-4-5-11-23)18(20(17)25)19(22(27)28)24-13-14-6-2-3-7-16(14)21(24)26/h2-3,6-9,19,25H,4-5,10-13H2,1H3,(H,27,28).
What are the key properties of 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid has a molecular weight of 396.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid is sourced from PubChem (CID 163316297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).