1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione

C21H21ClN2O3 — CID 17483005

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)CC(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C21H21ClN2O3/c1-13-9-17(19(27-2)10-16(13)22)24-20(25)11-18(21(24)26)23-8-7-14-5-3-4-6-15(14)12-23/h3-6,9-10,18H,7-8,11-12H2,1-2H3
InChIKeyQACVYXMMSCCRKL-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.35
Rot. Bonds3

About 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (PubChem CID 17483005) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
PubChem CID17483005
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)CC(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C21H21ClN2O3/c1-13-9-17(19(27-2)10-16(13)22)24-20(25)11-18(21(24)26)23-8-7-14-5-3-4-6-15(14)12-23/h3-6,9-10,18H,7-8,11-12H2,1-2H3
InChIKeyQACVYXMMSCCRKL-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 7920491
(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 30467864
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 888733
(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione
CID 2419259
(3R)-1-(3,5-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 2000820
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 2492195
1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 43832211
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7920490
1-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydroindol-1-yl)pyrrolidine-2,5-dione
CID 3152007
(3R)-1-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydroindol-1-yl)pyrrolidine-2,5-dione
CID 1078959
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione (CID 17483005) is 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is COc1cc(Cl)c(C)cc1N1C(=O)CC(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is QACVYXMMSCCRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-13-9-17(19(27-2)10-16(13)22)24-20(25)11-18(21(24)26)23-8-7-14-5-3-4-6-15(14)12-23/h3-6,9-10,18H,7-8,11-12H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione?
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 384.86 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 17483005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).