methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate

C20H23N5O4 — CID 121107856

IUPACmethyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C20H23N5O4/c1-29-20(28)15-2-4-16(5-3-15)24-19(27)18(26)23-12-14-6-10-25(11-7-14)17-13-21-8-9-22-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyHGTSGSCGDUUGHY-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.23
Rot. Bonds5

About methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate

methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate (PubChem CID 121107856) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate
PubChem CID121107856
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Namemethyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C20H23N5O4/c1-29-20(28)15-2-4-16(5-3-15)24-19(27)18(26)23-12-14-6-10-25(11-7-14)17-13-21-8-9-22-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyHGTSGSCGDUUGHY-UHFFFAOYSA-N
XLogP1.23
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

N'-(4-propan-2-ylphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 71786344
methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 118790178
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107855
methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
CID 16887131
1-(4-ethoxyphenyl)-3-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]urea
CID 121109156
N-prop-2-enyl-N'-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107808
N'-(2-methylsulfanylphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107848
N'-(2-methoxy-5-methylphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107842
3-methyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]butanamide
CID 121109026
tert-butyl N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]carbamate
CID 56965637
4-nitro-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzamide
CID 121109069
N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107875

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate (CID 121107856) is methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(c3cnccn3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate?
The InChIKey is HGTSGSCGDUUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-29-20(28)15-2-4-16(5-3-15)24-19(27)18(26)23-12-14-6-10-25(11-7-14)17-13-21-8-9-22-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate?
methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate has a molecular weight of 397.44 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 121107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).