N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide

C26H30N4O3 — CID 3238480

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESCc1ccc(C)c(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1
InChIInChI=1S/C26H30N4O3/c1-19-7-8-20(2)23(17-19)28-13-15-29(16-14-28)25(32)9-11-27-24(31)18-30-12-10-21-5-3-4-6-22(21)26(30)33/h3-8,10,12,17H,9,11,13-16,18H2,1-2H3,(H,27,31)
InChIKeyNPIXYXSYZFQUBA-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.47
Rot. Bonds6

About N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide (PubChem CID 3238480) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide
PubChem CID3238480
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESCc1ccc(C)c(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1
InChIInChI=1S/C26H30N4O3/c1-19-7-8-20(2)23(17-19)28-13-15-29(16-14-28)25(32)9-11-27-24(31)18-30-12-10-21-5-3-4-6-22(21)26(30)33/h3-8,10,12,17H,9,11,13-16,18H2,1-2H3,(H,27,31)
InChIKeyNPIXYXSYZFQUBA-UHFFFAOYSA-N
XLogP2.47
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide (CID 3238480) is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide is Cc1ccc(C)c(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is NPIXYXSYZFQUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-19-7-8-20(2)23(17-19)28-13-15-29(16-14-28)25(32)9-11-27-24(31)18-30-12-10-21-5-3-4-6-22(21)26(30)33/h3-8,10,12,17H,9,11,13-16,18H2,1-2H3,(H,27,31).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 446.55 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-(1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 3238480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).