methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate

C22H22BrNO3 — CID 118558145

IUPACmethyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate
SMILESCOC(=O)CCCCc1cc2cc(Br)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H22BrNO3/c1-27-21(25)10-6-5-9-19-14-17-13-18(23)11-12-20(17)22(26)24(19)15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3
InChIKeyGRCIHHFDEPLZFW-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.70
Rot. Bonds7

About methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate

methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate (PubChem CID 118558145) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate
PubChem CID118558145
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Namemethyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate
SMILESCOC(=O)CCCCc1cc2cc(Br)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H22BrNO3/c1-27-21(25)10-6-5-9-19-14-17-13-18(23)11-12-20(17)22(26)24(19)15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3
InChIKeyGRCIHHFDEPLZFW-UHFFFAOYSA-N
XLogP4.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-[1-(4-fluorophenyl)ethyl]-1-oxo-3-(5-oxohexyl)isoquinoline-6-carboxamide
CID 123589953
methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate
CID 102098915
methyl 2-(1-benzylindol-2-yl)acetate
CID 165356079
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate
CID 159372045
methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate
CID 175944339
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate
CID 7201872
methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
CID 10979501
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate?
The IUPAC name of methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate (CID 118558145) is methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate.
What is the SMILES notation for methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate?
The canonical SMILES for methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate is COC(=O)CCCCc1cc2cc(Br)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate?
The InChIKey is GRCIHHFDEPLZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-27-21(25)10-6-5-9-19-14-17-13-18(23)11-12-20(17)22(26)24(19)15-16-7-3-2-4-8-16/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3.
What are the key properties of methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate?
methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate has a molecular weight of 428.33 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-benzyl-6-bromo-1-oxoisoquinolin-3-yl)pentanoate is sourced from PubChem (CID 118558145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).