methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate

C21H20ClN3O4 — CID 22401318

IUPACmethyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NCc1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C21H20ClN3O4/c1-25-17(11-23-21(28)24-12-18(26)29-2)19(13-6-4-3-5-7-13)16-10-14(22)8-9-15(16)20(25)27/h3-10H,11-12H2,1-2H3,(H2,23,24,28)
InChIKeyIIHNFSHRBCLJLJ-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate

methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate (PubChem CID 22401318) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate
PubChem CID22401318
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Namemethyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NCc1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C21H20ClN3O4/c1-25-17(11-23-21(28)24-12-18(26)29-2)19(13-6-4-3-5-7-13)16-10-14(22)8-9-15(16)20(25)27/h3-10H,11-12H2,1-2H3,(H2,23,24,28)
InChIKeyIIHNFSHRBCLJLJ-UHFFFAOYSA-N
XLogP2.83
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate 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

4-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]benzoic acid
CID 22401332
1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride
CID 22401309
1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride
CID 22401311
1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea
CID 139653196
1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea
CID 22401320
1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea
CID 22401371
1-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-(3-methylphenyl)urea
CID 15337407
2-[[6-chloro-4-(4-methoxyphenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 22175270
6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one
CID 22176368
methyl 2-(3-acetyl-6-chloro-2-oxo-4-phenylquinolin-1-yl)acetate
CID 139937850
methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate
CID 69155737
methyl 2-[(7-chloro-3-phenylisoquinolin-1-yl)amino]acetate
CID 122222202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate?
The IUPAC name of methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate (CID 22401318) is methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate.
What is the SMILES notation for methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate?
The canonical SMILES for methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate is COC(=O)CNC(=O)NCc1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1C.
What is the InChIKey of methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate?
The InChIKey is IIHNFSHRBCLJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-25-17(11-23-21(28)24-12-18(26)29-2)19(13-6-4-3-5-7-13)16-10-14(22)8-9-15(16)20(25)27/h3-10H,11-12H2,1-2H3,(H2,23,24,28).
What are the key properties of methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate?
methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate has a molecular weight of 413.86 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylcarbamoylamino]acetate is sourced from PubChem (CID 22401318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).