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

C21H25N3O5 — CID 3237335

IUPACethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1
InChIInChI=1S/C21H25N3O5/c1-2-29-21(28)16-7-5-10-23(13-16)19(26)12-22-18(25)14-24-11-9-15-6-3-4-8-17(15)20(24)27/h3-4,6,8-9,11,16H,2,5,7,10,12-14H2,1H3,(H,22,25)
InChIKeyUTGZTPBWRAICKL-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.92
Rot. Bonds6

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

ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate (PubChem CID 3237335) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate
PubChem CID3237335
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1
InChIInChI=1S/C21H25N3O5/c1-2-29-21(28)16-7-5-10-23(13-16)19(26)12-22-18(25)14-24-11-9-15-6-3-4-8-17(15)20(24)27/h3-4,6,8-9,11,16H,2,5,7,10,12-14H2,1H3,(H,22,25)
InChIKeyUTGZTPBWRAICKL-UHFFFAOYSA-N
XLogP0.92
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (3R)-1-[2-(4-oxothieno[3,2-c]pyridin-5-yl)acetyl]piperidine-3-carboxylate
CID 124616460
N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15997084
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
ethyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-3-carboxylate
CID 84553269
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-3-carboxylate
CID 51163987
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl 1-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperidine-3-carboxylate
CID 55345323
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-[2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetyl]piperidine-3-carboxylate
CID 20884665
ethyl 1-[3-(2-methylimidazo[1,2-a]pyridin-3-yl)propanoyl]piperidine-3-carboxylate
CID 84565211
ethyl 1-[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993777

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate (CID 3237335) is ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1.
What is the InChIKey of ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate?
The InChIKey is UTGZTPBWRAICKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-2-29-21(28)16-7-5-10-23(13-16)19(26)12-22-18(25)14-24-11-9-15-6-3-4-8-17(15)20(24)27/h3-4,6,8-9,11,16H,2,5,7,10,12-14H2,1H3,(H,22,25).
What are the key properties of ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 3237335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).