ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate

C22H22N2O3 — CID 60612136

IUPACethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)c1nccc2ccccc12)Cc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-2-27-22(26)18(14-16-8-4-3-5-9-16)15-24-21(25)20-19-11-7-6-10-17(19)12-13-23-20/h3-13,18H,2,14-15H2,1H3,(H,24,25)
InChIKeyWOYFOHIEDMUZBB-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.39
Rot. Bonds7

About ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate

ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate (PubChem CID 60612136) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate
PubChem CID60612136
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nameethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)c1nccc2ccccc12)Cc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-2-27-22(26)18(14-16-8-4-3-5-9-16)15-24-21(25)20-19-11-7-6-10-17(19)12-13-23-20/h3-13,18H,2,14-15H2,1H3,(H,24,25)
InChIKeyWOYFOHIEDMUZBB-UHFFFAOYSA-N
XLogP3.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate
CID 94800392
N-(2-aminopentyl)isoquinoline-1-carboxamide
CID 115737738
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride
CID 119755403
ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate
CID 70696436
N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
CID 106288137
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
ethyl (2R)-2-benzyl-3-[[2-(furan-2-carbonylamino)acetyl]amino]propanoate
CID 52513406
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate?
The IUPAC name of ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate (CID 60612136) is ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate is CCOC(=O)C(CNC(=O)c1nccc2ccccc12)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate?
The InChIKey is WOYFOHIEDMUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-27-22(26)18(14-16-8-4-3-5-9-16)15-24-21(25)20-19-11-7-6-10-17(19)12-13-23-20/h3-13,18H,2,14-15H2,1H3,(H,24,25).
What are the key properties of ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate?
ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate has a molecular weight of 362.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate is sourced from PubChem (CID 60612136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).