2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione

C26H19ClN2O4 — CID 22175270

IUPAC2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2c(CN3C(=O)c4ccccc4C3=O)n(C)c(=O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C26H19ClN2O4/c1-28-22(14-29-25(31)18-5-3-4-6-19(18)26(29)32)23(15-7-10-17(33-2)11-8-15)21-13-16(27)9-12-20(21)24(28)30/h3-13H,14H2,1-2H3
InChIKeyZZAGDCZSARBMJP-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.66
Rot. Bonds4

About 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione

2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 22175270) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
PubChem CID22175270
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Name2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2c(CN3C(=O)c4ccccc4C3=O)n(C)c(=O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C26H19ClN2O4/c1-28-22(14-29-25(31)18-5-3-4-6-19(18)26(29)32)23(15-7-10-17(33-2)11-8-15)21-13-16(27)9-12-20(21)24(28)30/h3-13H,14H2,1-2H3
InChIKeyZZAGDCZSARBMJP-UHFFFAOYSA-N
XLogP4.66
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

4-chloro-N-(1,3-dioxooctahydro-2H-isoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 2966441
2-[10-(5-Chloro-2-methylphenoxy)decyl]isoindole-1,3-dione
CID 49864018
rac-3-chloro-N-(((3S,4S)-1-(4-chlorophenethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl)methyl)benzamide
CID 54585861
5,6-Dichloro-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 118731155
2-[2-(4-Methoxybenzoyl)benzyl]-1h-isoindole-1,3(2h)-dione
CID 270772
(+/-)-3-(4-Chlorophenyl)-3-(1-hydroxymethylcyclopropylmethoxy)-2-(4-methoxybenzyl)isoindolin-1-one
CID 51350892
9b-(4-Chlorophenyl)-1-(4-methoxybenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025917
US20230348426, Example 464
CID 169319469
4-chloro-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 1266747
4-[3-methoxy-3-oxo-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propyl]phenyl 4-chlorobenzenecarboxylate
CID 3778596
US20230348426, Example 382
CID 169319354
5-chloro-3-[1-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 76283976

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione (CID 22175270) is 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione is COc1ccc(-c2c(CN3C(=O)c4ccccc4C3=O)n(C)c(=O)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZZAGDCZSARBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c1-28-22(14-29-25(31)18-5-3-4-6-19(18)26(29)32)23(15-7-10-17(33-2)11-8-15)21-13-16(27)9-12-20(21)24(28)30/h3-13H,14H2,1-2H3.
What are the key properties of 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione?
2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 458.90 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 22175270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).