methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate

C23H23BrN2O4 — CID 60568736

IUPACmethyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CC1c2ccccc2C=CN1C(C)=O)c1cccc(Br)c1
InChIInChI=1S/C23H23BrN2O4/c1-15(27)26-11-10-16-6-3-4-9-19(16)21(26)14-22(28)25-20(13-23(29)30-2)17-7-5-8-18(24)12-17/h3-12,20-21H,13-14H2,1-2H3,(H,25,28)
InChIKeyQVQCSFOXVLDEMP-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.13
Rot. Bonds6

About methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate

methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate (PubChem CID 60568736) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate
PubChem CID60568736
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Namemethyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CC1c2ccccc2C=CN1C(C)=O)c1cccc(Br)c1
InChIInChI=1S/C23H23BrN2O4/c1-15(27)26-11-10-16-6-3-4-9-19(16)21(26)14-22(28)25-20(13-23(29)30-2)17-7-5-8-18(24)12-17/h3-12,20-21H,13-14H2,1-2H3,(H,25,28)
InChIKeyQVQCSFOXVLDEMP-UHFFFAOYSA-N
XLogP4.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate with MolForge

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Related Compounds

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide
CID 52909428
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-chlorophenyl)propyl]acetamide
CID 51317725
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
CID 119750810
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51292807
1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9086959
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
CID 120987190
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-3-chlorobenzohydrazide
CID 9086679
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide
CID 134053909
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 42924303

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate?
The IUPAC name of methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate (CID 60568736) is methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate is COC(=O)CC(NC(=O)CC1c2ccccc2C=CN1C(C)=O)c1cccc(Br)c1.
What is the InChIKey of methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate?
The InChIKey is QVQCSFOXVLDEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-15(27)26-11-10-16-6-3-4-9-19(16)21(26)14-22(28)25-20(13-23(29)30-2)17-7-5-8-18(24)12-17/h3-12,20-21H,13-14H2,1-2H3,(H,25,28).
What are the key properties of methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate?
methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate has a molecular weight of 471.35 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate is sourced from PubChem (CID 60568736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).