2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate

C29H28N4O4 — CID 175637939

IUPAC2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate
SMILESCOCCOC(=O)Cc1ccccc1Cn1c(=O)n(C)c2ccc(-c3ccc4ccnc(N)c4c3)cc21
InChIInChI=1S/C29H28N4O4/c1-32-25-10-9-22(21-8-7-19-11-12-31-28(30)24(19)15-21)16-26(25)33(29(32)35)18-23-6-4-3-5-20(23)17-27(34)37-14-13-36-2/h3-12,15-16H,13-14,17-18H2,1-2H3,(H2,30,31)
InChIKeyPXWDMGMVKUAHCP-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.92
Rot. Bonds8

About 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate

2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate (PubChem CID 175637939) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate
PubChem CID175637939
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate
SMILESCOCCOC(=O)Cc1ccccc1Cn1c(=O)n(C)c2ccc(-c3ccc4ccnc(N)c4c3)cc21
InChIInChI=1S/C29H28N4O4/c1-32-25-10-9-22(21-8-7-19-11-12-31-28(30)24(19)15-21)16-26(25)33(29(32)35)18-23-6-4-3-5-20(23)17-27(34)37-14-13-36-2/h3-12,15-16H,13-14,17-18H2,1-2H3,(H2,30,31)
InChIKeyPXWDMGMVKUAHCP-UHFFFAOYSA-N
XLogP3.92
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate
CID 170559287
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate
CID 175636569
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate
CID 175636577
ethyl 2-[2-[[2-(1-aminoisoquinolin-7-yl)-9H-fluoren-9-yl]oxy]phenyl]acetate
CID 170559814
2-[2-[[(1S)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170559745
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-cyclobutylindazol-3-yl]methoxy]-5-(2-methoxyethyl)phenyl]acetate
CID 175637511
3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate
CID 175638657
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate
CID 170559633
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate
CID 175637440
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559297
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylindazol-3-yl]methoxy]-6-ethylphenyl]acetate
CID 170559535
ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
CID 170559775

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate?
The IUPAC name of 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate (CID 175637939) is 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate is COCCOC(=O)Cc1ccccc1Cn1c(=O)n(C)c2ccc(-c3ccc4ccnc(N)c4c3)cc21.
What is the InChIKey of 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate?
The InChIKey is PXWDMGMVKUAHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-32-25-10-9-22(21-8-7-19-11-12-31-28(30)24(19)15-21)16-26(25)33(29(32)35)18-23-6-4-3-5-20(23)17-27(34)37-14-13-36-2/h3-12,15-16H,13-14,17-18H2,1-2H3,(H2,30,31).
What are the key properties of 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate?
2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate has a molecular weight of 496.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[2-[[6-(1-aminoisoquinolin-7-yl)-3-methyl-2-oxobenzimidazol-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 175637939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).