2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide

C16H20N4O2 — CID 117099807

IUPAC2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide
SMILESCC(C(N)=O)n1ccc2cc(N3CCNCC3)ccc2c1=O
InChIInChI=1S/C16H20N4O2/c1-11(15(17)21)20-7-4-12-10-13(2-3-14(12)16(20)22)19-8-5-18-6-9-19/h2-4,7,10-11,18H,5-6,8-9H2,1H3,(H2,17,21)
InChIKeyPQLUAWDEKJGLDR-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.46
Rot. Bonds3

About 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide

2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide (PubChem CID 117099807) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide
PubChem CID117099807
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide
SMILESCC(C(N)=O)n1ccc2cc(N3CCNCC3)ccc2c1=O
InChIInChI=1S/C16H20N4O2/c1-11(15(17)21)20-7-4-12-10-13(2-3-14(12)16(20)22)19-8-5-18-6-9-19/h2-4,7,10-11,18H,5-6,8-9H2,1H3,(H2,17,21)
InChIKeyPQLUAWDEKJGLDR-UHFFFAOYSA-N
XLogP0.46
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one
CID 117099788
2-(2-oxo-6-piperazin-1-ylquinolin-1-yl)propanamide
CID 117099754
2-(4-piperazin-1-ylphenyl)propanamide
CID 178004680
ethane;5-piperazin-1-yl-1-benzofuran-2-carboxamide
CID 144805378
N-methyl-5-oxo-2-(1-oxo-6-piperazin-1-ylphthalazin-2-yl)pentanamide
CID 174243580
piperazine;1-(6-piperazin-1-ylnaphthalen-2-yl)ethanone;hydrate
CID 159731714
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
(2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid
CID 66512719
3-hydroxy-1-[2-(1-oxoisoquinolin-2-yl)propanoyl]azetidine-3-carboxamide
CID 166265827
N-methyl-5-piperazin-1-yl-1-benzofuran-2-carboxamide
CID 22363059
2-bromo-N-(4-piperazin-1-ylphenyl)propanamide
CID 57161707
1-[3-methyl-4-(3-methylbut-1-en-2-yl)phenyl]piperazine
CID 164919726

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide?
The IUPAC name of 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide (CID 117099807) is 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide.
What is the SMILES notation for 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide?
The canonical SMILES for 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide is CC(C(N)=O)n1ccc2cc(N3CCNCC3)ccc2c1=O.
What is the InChIKey of 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide?
The InChIKey is PQLUAWDEKJGLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11(15(17)21)20-7-4-12-10-13(2-3-14(12)16(20)22)19-8-5-18-6-9-19/h2-4,7,10-11,18H,5-6,8-9H2,1H3,(H2,17,21).
What are the key properties of 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide?
2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide has a molecular weight of 300.36 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide is sourced from PubChem (CID 117099807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).