ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate

C22H27N3O5 — CID 24789912

IUPACethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1
InChIInChI=1S/C22H27N3O5/c1-2-30-22(29)17-7-5-12-24(14-17)20(27)9-11-23-19(26)15-25-13-10-16-6-3-4-8-18(16)21(25)28/h3-4,6,8,10,13,17H,2,5,7,9,11-12,14-15H2,1H3,(H,23,26)
InChIKeyMWAHTJIJSLZUQI-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.31
Rot. Bonds7

About ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 24789912) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate
PubChem CID24789912
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1
InChIInChI=1S/C22H27N3O5/c1-2-30-22(29)17-7-5-12-24(14-17)20(27)9-11-23-19(26)15-25-13-10-16-6-3-4-8-18(16)21(25)28/h3-4,6,8,10,13,17H,2,5,7,9,11-12,14-15H2,1H3,(H,23,26)
InChIKeyMWAHTJIJSLZUQI-UHFFFAOYSA-N
XLogP1.31
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate (CID 24789912) is ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)C1.
What is the InChIKey of ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is MWAHTJIJSLZUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-2-30-22(29)17-7-5-12-24(14-17)20(27)9-11-23-19(26)15-25-13-10-16-6-3-4-8-18(16)21(25)28/h3-4,6,8,10,13,17H,2,5,7,9,11-12,14-15H2,1H3,(H,23,26).
What are the key properties of ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 24789912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).