methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate

C18H23N3O4 — CID 29158977

IUPACmethyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C18H23N3O4/c1-25-17(23)10-15-18(24)19-7-9-21(15)16(22)12-20-8-6-13-4-2-3-5-14(13)11-20/h2-5,15H,6-12H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyDODUCDHFYPJIFW-HNNXBMFYSA-N
MW345.40 g/mol
LogP-0.07
Rot. Bonds4

About methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 29158977) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID29158977
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C18H23N3O4/c1-25-17(23)10-15-18(24)19-7-9-21(15)16(22)12-20-8-6-13-4-2-3-5-14(13)11-20/h2-5,15H,6-12H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyDODUCDHFYPJIFW-HNNXBMFYSA-N
XLogP-0.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate
CID 92641138
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[3-oxo-1-[2-(2-propoxyphenoxy)acetyl]piperazin-2-yl]acetate
CID 47005060
methyl 2-[3-oxo-1-[2-(4-phenylmethoxyphenoxy)acetyl]piperazin-2-yl]acetate
CID 47005065
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]imidazolidin-2-one
CID 8897146
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
methyl 2-[1-[2-(4-chlorophenyl)sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 17036218
methyl 2-[1-[2-(4-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 2919627
methyl 2-[1-(indolizine-3-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 162634981
methyl 2-[1-[2-(4-acetylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 47014513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate (CID 29158977) is methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCc2ccccc2C1.
What is the InChIKey of methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DODUCDHFYPJIFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-25-17(23)10-15-18(24)19-7-9-21(15)16(22)12-20-8-6-13-4-2-3-5-14(13)11-20/h2-5,15H,6-12H2,1H3,(H,19,24)/t15-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 345.40 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 29158977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).