ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate

C22H27N3O5 — CID 3239349

IUPACethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIInChI=1S/C22H27N3O5/c1-2-30-22(29)17-9-12-24(13-10-17)20(27)7-11-23-19(26)15-25-14-8-16-5-3-4-6-18(16)21(25)28/h3-6,8,14,17H,2,7,9-13,15H2,1H3,(H,23,26)
InChIKeyZALWTYLFVRWRJL-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.31
Rot. Bonds7

About ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate (PubChem CID 3239349) 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate
PubChem CID3239349
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIInChI=1S/C22H27N3O5/c1-2-30-22(29)17-9-12-24(13-10-17)20(27)7-11-23-19(26)15-25-14-8-16-5-3-4-6-18(16)21(25)28/h3-6,8,14,17H,2,7,9-13,15H2,1H3,(H,23,26)
InChIKeyZALWTYLFVRWRJL-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate (CID 3239349) is ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is ZALWTYLFVRWRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-2-30-22(29)17-9-12-24(13-10-17)20(27)7-11-23-19(26)15-25-14-8-16-5-3-4-6-18(16)21(25)28/h3-6,8,14,17H,2,7,9-13,15H2,1H3,(H,23,26).
What are the key properties of ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanoyl]piperidine-4-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-4-carboxylate is sourced from PubChem (CID 3239349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).