N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide

C25H28N4O4 — CID 3236169

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
SMILESCOc1ccc(N2CCN(C(=O)CNC(=O)Cn3c(C)cc4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C25H28N4O4/c1-18-15-19-5-3-4-6-22(19)25(32)29(18)17-23(30)26-16-24(31)28-13-11-27(12-14-28)20-7-9-21(33-2)10-8-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,26,30)
InChIKeySTIRDXLKHQXVFI-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.78
Rot. Bonds6

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide (PubChem CID 3236169) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
PubChem CID3236169
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
SMILESCOc1ccc(N2CCN(C(=O)CNC(=O)Cn3c(C)cc4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C25H28N4O4/c1-18-15-19-5-3-4-6-22(19)25(32)29(18)17-23(30)26-16-24(31)28-13-11-27(12-14-28)20-7-9-21(33-2)10-8-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,26,30)
InChIKeySTIRDXLKHQXVFI-UHFFFAOYSA-N
XLogP1.78
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5015961
N-(2-methoxyphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15993533
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020
N-(2,4-dimethoxyphenyl)-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
CID 5058844
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5058983
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
2-(4-methoxyphenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112994410
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methylphenyl)-2-oxoacetamide
CID 113097939
ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
CID 46506023
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxohexanamide
CID 113097929

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide (CID 3236169) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide is COc1ccc(N2CCN(C(=O)CNC(=O)Cn3c(C)cc4ccccc4c3=O)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is STIRDXLKHQXVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18-15-19-5-3-4-6-22(19)25(32)29(18)17-23(30)26-16-24(31)28-13-11-27(12-14-28)20-7-9-21(33-2)10-8-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 448.52 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 3236169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).