2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide

C20H28N4O — CID 125421894

IUPAC2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)N1CCN(CCCc2cncc3ccccc23)CC1
InChIInChI=1S/C20H28N4O/c1-20(2,19(21)25)24-12-10-23(11-13-24)9-5-7-17-15-22-14-16-6-3-4-8-18(16)17/h3-4,6,8,14-15H,5,7,9-13H2,1-2H3,(H2,21,25)
InChIKeyFGHMCECFNCJVHV-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.05
Rot. Bonds6

About 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide

2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide (PubChem CID 125421894) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide
PubChem CID125421894
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)N1CCN(CCCc2cncc3ccccc23)CC1
InChIInChI=1S/C20H28N4O/c1-20(2,19(21)25)24-12-10-23(11-13-24)9-5-7-17-15-22-14-16-6-3-4-8-18(16)17/h3-4,6,8,14-15H,5,7,9-13H2,1-2H3,(H2,21,25)
InChIKeyFGHMCECFNCJVHV-UHFFFAOYSA-N
XLogP2.05
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide (CID 125421894) is 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide is CC(C)(C(N)=O)N1CCN(CCCc2cncc3ccccc23)CC1.
What is the InChIKey of 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide?
The InChIKey is FGHMCECFNCJVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-20(2,19(21)25)24-12-10-23(11-13-24)9-5-7-17-15-22-14-16-6-3-4-8-18(16)17/h3-4,6,8,14-15H,5,7,9-13H2,1-2H3,(H2,21,25).
What are the key properties of 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide?
2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide has a molecular weight of 340.47 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-isoquinolin-4-ylpropyl)piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 125421894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).