ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate

C28H32N4O5 — CID 27651653

IUPACethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N4O5/c1-3-37-28(35)21-9-11-22(12-10-21)29-27(34)20-32-19-26(36-2)25(33)17-24(32)18-30-13-15-31(16-14-30)23-7-5-4-6-8-23/h4-12,17,19H,3,13-16,18,20H2,1-2H3,(H,29,34)
InChIKeyIHPUYNZWIQODFR-UHFFFAOYSA-N
MW504.59 g/mol
LogP2.99
Rot. Bonds9

About ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate

ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate (PubChem CID 27651653) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate
PubChem CID27651653
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Nameethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N4O5/c1-3-37-28(35)21-9-11-22(12-10-21)29-27(34)20-32-19-26(36-2)25(33)17-24(32)18-30-13-15-31(16-14-30)23-7-5-4-6-8-23/h4-12,17,19H,3,13-16,18,20H2,1-2H3,(H,29,34)
InChIKeyIHPUYNZWIQODFR-UHFFFAOYSA-N
XLogP2.99
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide
CID 18566955
2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methylphenyl)acetamide
CID 27505539
2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-prop-2-enylacetamide
CID 18566961
2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methylphenyl)acetamide
CID 18566937
N-(1,3-benzodioxol-5-yl)-2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]acetamide
CID 18566990
2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 27451963
2-[5-methoxy-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-1-pyridinyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 18567001
2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(3-methylphenyl)acetamide
CID 27369068
2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(3-nitrophenyl)acetamide
CID 27451939
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methoxyphenyl)acetamide
CID 71708711
2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(2-ethoxyphenyl)acetamide
CID 18566942
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate (CID 27651653) is ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate?
The InChIKey is IHPUYNZWIQODFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-3-37-28(35)21-9-11-22(12-10-21)29-27(34)20-32-19-26(36-2)25(33)17-24(32)18-30-13-15-31(16-14-30)23-7-5-4-6-8-23/h4-12,17,19H,3,13-16,18,20H2,1-2H3,(H,29,34).
What are the key properties of ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate?
ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate has a molecular weight of 504.59 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate is sourced from PubChem (CID 27651653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).