7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one

C23H27N3O2 — CID 176997307

IUPAC7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one
SMILESCOCCn1ccc2ccc(NC3(c4cccc(C)c4C)CNC3)cc2c1=O
InChIInChI=1S/C23H27N3O2/c1-16-5-4-6-21(17(16)2)23(14-24-15-23)25-19-8-7-18-9-10-26(11-12-28-3)22(27)20(18)13-19/h4-10,13,24-25H,11-12,14-15H2,1-3H3
InChIKeyPLGPCNQGQZYEEE-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.18
Rot. Bonds6

About 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one

7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one (PubChem CID 176997307) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one.

Molecular Properties

Compound Name7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one
PubChem CID176997307
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one
SMILESCOCCn1ccc2ccc(NC3(c4cccc(C)c4C)CNC3)cc2c1=O
InChIInChI=1S/C23H27N3O2/c1-16-5-4-6-21(17(16)2)23(14-24-15-23)25-19-8-7-18-9-10-26(11-12-28-3)22(27)20(18)13-19/h4-10,13,24-25H,11-12,14-15H2,1-3H3
InChIKeyPLGPCNQGQZYEEE-UHFFFAOYSA-N
XLogP3.18
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one with MolForge

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Related Compounds

2-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
CID 11257357
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
CID 11290531
4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}butanamide
CID 11338625
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11439016
5-(acetylamino)-2-methyl-N-[(1R)-1-(1-naphthalenyl)ethyl]benzamide
CID 44235889
N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 90408889
3-benzamido-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664130
SARS-CoV-2 PLpro Inhibitor, 5
CID 156907132
SARS-CoV-2 PLpro Inhibitor, 7
CID 156907156
SARS-CoV-2 PLpro Inhibitor, 11
CID 156907160
SARS-CoV-2 PLpro Inhibitor, 12
CID 156907182
4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}butanamide
CID 11165585

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one?
The IUPAC name of 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one (CID 176997307) is 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one.
What is the SMILES notation for 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one?
The canonical SMILES for 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one is COCCn1ccc2ccc(NC3(c4cccc(C)c4C)CNC3)cc2c1=O.
What is the InChIKey of 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one?
The InChIKey is PLGPCNQGQZYEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16-5-4-6-21(17(16)2)23(14-24-15-23)25-19-8-7-18-9-10-26(11-12-28-3)22(27)20(18)13-19/h4-10,13,24-25H,11-12,14-15H2,1-3H3.
What are the key properties of 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one?
7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one is sourced from PubChem (CID 176997307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).