methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate

C22H26N4O4 — CID 16887131

IUPACmethyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C22H26N4O4/c1-30-22(29)18-2-4-19(5-3-18)25-21(28)20(27)24-14-16-8-12-26(13-9-16)15-17-6-10-23-11-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyVVNSINYHECJTPA-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.84
Rot. Bonds6

About methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate

methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate (PubChem CID 16887131) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
PubChem CID16887131
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Namemethyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C22H26N4O4/c1-30-22(29)18-2-4-19(5-3-18)25-21(28)20(27)24-14-16-8-12-26(13-9-16)15-17-6-10-23-11-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyVVNSINYHECJTPA-UHFFFAOYSA-N
XLogP1.84
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate
CID 121107856
N'-(2,4-dimethoxyphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887109
N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887107
4-N-phenyl-1-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzene-1,4-dicarboxamide
CID 167930415
N'-(2,3-dimethylphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887143
4-(methylamino)-N-[[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
CID 56723382
N'-(4-acetamidophenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887250
3-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895960
methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate
CID 118789012
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
3-methyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895986
N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 16886848

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate (CID 16887131) is methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate?
The InChIKey is VVNSINYHECJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-30-22(29)18-2-4-19(5-3-18)25-21(28)20(27)24-14-16-8-12-26(13-9-16)15-17-6-10-23-11-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate?
methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate has a molecular weight of 410.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 16887131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).