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

C22H27N3O5 — CID 15995087

IUPACethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)CC1
InChIInChI=1S/C22H27N3O5/c1-3-30-22(29)16-8-10-24(11-9-16)20(27)13-23-19(26)14-25-15(2)12-17-6-4-5-7-18(17)21(25)28/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H,23,26)
InChIKeyCHHVUAHRPDXOHI-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.23
Rot. Bonds6

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

ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate (PubChem CID 15995087) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate
PubChem CID15995087
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)CC1
InChIInChI=1S/C22H27N3O5/c1-3-30-22(29)16-8-10-24(11-9-16)20(27)13-23-19(26)14-25-15(2)12-17-6-4-5-7-18(17)21(25)28/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H,23,26)
InChIKeyCHHVUAHRPDXOHI-UHFFFAOYSA-N
XLogP1.23
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-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-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate (CID 15995087) is ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate?
The InChIKey is CHHVUAHRPDXOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-30-22(29)16-8-10-24(11-9-16)20(27)13-23-19(26)14-25-15(2)12-17-6-4-5-7-18(17)21(25)28/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H,23,26).
What are the key properties of ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 1.23, 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-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 15995087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).