4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one

C24H24N2O3 — CID 166822332

IUPAC4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(CO)cc(N)c3C2c2ccccc2C)cc1
InChIInChI=1S/C24H24N2O3/c1-15-5-3-4-6-19(15)23-22-20(11-17(14-27)12-21(22)25)24(28)26(23)13-16-7-9-18(29-2)10-8-16/h3-12,23,27H,13-14,25H2,1-2H3
InChIKeyZRVAQZKXIDFDMV-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.82
Rot. Bonds5

About 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one

4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one (PubChem CID 166822332) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one
PubChem CID166822332
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(CO)cc(N)c3C2c2ccccc2C)cc1
InChIInChI=1S/C24H24N2O3/c1-15-5-3-4-6-19(15)23-22-20(11-17(14-27)12-21(22)25)24(28)26(23)13-16-7-9-18(29-2)10-8-16/h3-12,23,27H,13-14,25H2,1-2H3
InChIKeyZRVAQZKXIDFDMV-UHFFFAOYSA-N
XLogP3.82
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822289
7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 171545159
4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822287
N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822304
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166822153
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
4-amino-6-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
CID 166822210
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651692
5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 177210252
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
CID 166822874

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one (CID 166822332) is 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3cc(CO)cc(N)c3C2c2ccccc2C)cc1.
What is the InChIKey of 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one?
The InChIKey is ZRVAQZKXIDFDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-15-5-3-4-6-19(15)23-22-20(11-17(14-27)12-21(22)25)24(28)26(23)13-16-7-9-18(29-2)10-8-16/h3-12,23,27H,13-14,25H2,1-2H3.
What are the key properties of 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one?
4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one has a molecular weight of 388.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 166822332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).