2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide

C25H27N5O5 — CID 18566955

IUPAC2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C25H27N5O5/c1-35-24-17-29(18-25(32)26-19-7-9-21(10-8-19)30(33)34)22(15-23(24)31)16-27-11-13-28(14-12-27)20-5-3-2-4-6-20/h2-10,15,17H,11-14,16,18H2,1H3,(H,26,32)
InChIKeyPWEDHDJMMIZYSA-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.73
Rot. Bonds8

About 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide

2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide (PubChem CID 18566955) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide
PubChem CID18566955
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(CN2CCN(c3ccccc3)CC2)cc1=O
InChIInChI=1S/C25H27N5O5/c1-35-24-17-29(18-25(32)26-19-7-9-21(10-8-19)30(33)34)22(15-23(24)31)16-27-11-13-28(14-12-27)20-5-3-2-4-6-20/h2-10,15,17H,11-14,16,18H2,1H3,(H,26,32)
InChIKeyPWEDHDJMMIZYSA-UHFFFAOYSA-N
XLogP2.73
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(3-nitrophenyl)acetamide
CID 27451939
ethyl 4-[[2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]acetyl]amino]benzoate
CID 27651653
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-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688749
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-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-methoxyphenyl)acetamide
CID 71708711
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-[5-methoxy-2-(morpholin-4-ylmethyl)-4-oxo-1-pyridinyl]-N-(3-methoxyphenyl)acetamide
CID 27444932

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide (CID 18566955) is 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide is COc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(CN2CCN(c3ccccc3)CC2)cc1=O.
What is the InChIKey of 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is PWEDHDJMMIZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-35-24-17-29(18-25(32)26-19-7-9-21(10-8-19)30(33)34)22(15-23(24)31)16-27-11-13-28(14-12-27)20-5-3-2-4-6-20/h2-10,15,17H,11-14,16,18H2,1H3,(H,26,32).
What are the key properties of 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide?
2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 477.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]-1-pyridinyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 18566955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).