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

C21H24N4O5 — CID 92641138

IUPACmethyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1coc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C21H24N4O5/c1-29-19(26)10-17-20(27)22-7-9-25(17)21(28)16-13-30-18(23-16)12-24-8-6-14-4-2-3-5-15(14)11-24/h2-5,13,17H,6-12H2,1H3,(H,22,27)/t17-/m0/s1
InChIKeyOBZBTVSSCOHPQI-KRWDZBQOSA-N
MW412.45 g/mol
LogP0.74
Rot. Bonds5

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

methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 92641138) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate
PubChem CID92641138
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Namemethyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1coc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C21H24N4O5/c1-29-19(26)10-17-20(27)22-7-9-25(17)21(28)16-13-30-18(23-16)12-24-8-6-14-4-2-3-5-15(14)11-24/h2-5,13,17H,6-12H2,1H3,(H,22,27)/t17-/m0/s1
InChIKeyOBZBTVSSCOHPQI-KRWDZBQOSA-N
XLogP0.74
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 29158977
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 95204810
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 56707163
methyl 2-[1-(indolizine-3-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 162634981
methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 56873399
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[(2R)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 95192507
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
methyl 2-[1-[2-(furan-2-yl)quinoline-4-carbonyl]-3-oxopiperazin-2-yl]acetate
CID 4878165
methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43074080
methyl 2-[(2S)-3-oxo-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]acetate
CID 94797382
methyl 2-[1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]-3-oxopiperazin-2-yl]acetate
CID 43074086

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate (CID 92641138) is methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1coc(CN2CCc3ccccc3C2)n1.
What is the InChIKey of methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is OBZBTVSSCOHPQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-29-19(26)10-17-20(27)22-7-9-25(17)21(28)16-13-30-18(23-16)12-24-8-6-14-4-2-3-5-15(14)11-24/h2-5,13,17H,6-12H2,1H3,(H,22,27)/t17-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 412.45 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 92641138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).