ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate

C16H19N3O3 — CID 58149896

IUPACethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate
SMILESCCOC(=O)CCCc1nccc2c(/C(N)=N/O)cccc12
InChIInChI=1S/C16H19N3O3/c1-2-22-15(20)8-4-7-14-12-5-3-6-13(16(17)19-21)11(12)9-10-18-14/h3,5-6,9-10,21H,2,4,7-8H2,1H3,(H2,17,19)
InChIKeyGEGXQAHLYVARMR-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.22
Rot. Bonds6

About ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate

ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate (PubChem CID 58149896) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate
PubChem CID58149896
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate
SMILESCCOC(=O)CCCc1nccc2c(/C(N)=N/O)cccc12
InChIInChI=1S/C16H19N3O3/c1-2-22-15(20)8-4-7-14-12-5-3-6-13(16(17)19-21)11(12)9-10-18-14/h3,5-6,9-10,21H,2,4,7-8H2,1H3,(H2,17,19)
InChIKeyGEGXQAHLYVARMR-UHFFFAOYSA-N
XLogP2.22
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate (CID 58149896) is ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate is CCOC(=O)CCCc1nccc2c(/C(N)=N/O)cccc12.
What is the InChIKey of ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate?
The InChIKey is GEGXQAHLYVARMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-22-15(20)8-4-7-14-12-5-3-6-13(16(17)19-21)11(12)9-10-18-14/h3,5-6,9-10,21H,2,4,7-8H2,1H3,(H2,17,19).
What are the key properties of ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate?
ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate has a molecular weight of 301.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-N'-hydroxycarbamimidoyl]isoquinolin-1-yl]butanoate is sourced from PubChem (CID 58149896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).