6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one

C16H21N3O — CID 117099788

IUPAC6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1ccc2cc(N3CCNCC3)ccc2c1=O
InChIInChI=1S/C16H21N3O/c1-12(2)19-8-5-13-11-14(3-4-15(13)16(19)20)18-9-6-17-7-10-18/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3
InChIKeySNRVTKBVZAWRGX-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.99
Rot. Bonds2

About 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one

6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one (PubChem CID 117099788) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one
PubChem CID117099788
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1ccc2cc(N3CCNCC3)ccc2c1=O
InChIInChI=1S/C16H21N3O/c1-12(2)19-8-5-13-11-14(3-4-15(13)16(19)20)18-9-6-17-7-10-18/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3
InChIKeySNRVTKBVZAWRGX-UHFFFAOYSA-N
XLogP1.99
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-oxo-6-piperazin-1-ylisoquinolin-2-yl)propanamide
CID 117099807
1-(2-propan-2-yl-1-benzothiophen-5-yl)piperazine
CID 164942350
2-(2-oxo-6-piperazin-1-ylquinolin-1-yl)propanamide
CID 117099754
piperazine;1-(6-piperazin-1-ylnaphthalen-2-yl)ethanone;hydrate
CID 159731714
3-propan-2-yl-7-(4-pyridin-4-ylpiperazin-1-yl)quinazolin-4-one
CID 126897323
N-methyl-5-oxo-2-(1-oxo-6-piperazin-1-ylphthalazin-2-yl)pentanamide
CID 174243580
1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
1-[3-methyl-4-(3-methylbut-1-en-2-yl)phenyl]piperazine
CID 164919726
1-[2-(1-methoxyethyl)-5-piperazin-1-ylphenyl]ethanone
CID 177194654
1-[4-(1-fluoroethyl)phenyl]piperazine
CID 115025940
CID 174496529
CID 174496529
ethane;5-piperazin-1-yl-1-benzofuran-2-carboxamide
CID 144805378

Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one (CID 117099788) is 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one is CC(C)n1ccc2cc(N3CCNCC3)ccc2c1=O.
What is the InChIKey of 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one?
The InChIKey is SNRVTKBVZAWRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(2)19-8-5-13-11-14(3-4-15(13)16(19)20)18-9-6-17-7-10-18/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3.
What are the key properties of 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one?
6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one has a molecular weight of 271.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 117099788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).