methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate

C21H24N2O3 — CID 155558386

IUPACmethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCN1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O3/c1-26-21(25)18-9-4-5-10-19(18)22-20(24)11-6-13-23-14-12-16-7-2-3-8-17(16)15-23/h2-5,7-10H,6,11-15H2,1H3,(H,22,24)
InChIKeyVCTGFGQJGBAJDV-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.25
Rot. Bonds6

About methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate

methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate (PubChem CID 155558386) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
PubChem CID155558386
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCN1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O3/c1-26-21(25)18-9-4-5-10-19(18)22-20(24)11-6-13-23-14-12-16-7-2-3-8-17(16)15-23/h2-5,7-10H,6,11-15H2,1H3,(H,22,24)
InChIKeyVCTGFGQJGBAJDV-UHFFFAOYSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate
CID 17034971
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
CID 109018375
N-(2-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024617
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
methyl 2-[[3-(2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108953302
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-5-methylphenyl)propanamide;hydrochloride
CID 2903032
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995831
methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 45498985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate?
The IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate (CID 155558386) is methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCCN1CCc2ccccc2C1.
What is the InChIKey of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate?
The InChIKey is VCTGFGQJGBAJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-21(25)18-9-4-5-10-19(18)22-20(24)11-6-13-23-14-12-16-7-2-3-8-17(16)15-23/h2-5,7-10H,6,11-15H2,1H3,(H,22,24).
What are the key properties of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate?
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate has a molecular weight of 352.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate is sourced from PubChem (CID 155558386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).