1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone

C15H16N4O3 — CID 4877420

IUPAC1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C15H16N4O3/c1-11(20)17-6-8-18(9-7-17)14-2-3-15(19(21)22)13-10-16-5-4-12(13)14/h2-5,10H,6-9H2,1H3
InChIKeyVVFBCIUMGPLAFX-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.81
Rot. Bonds2

About 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone

1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone (PubChem CID 4877420) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
PubChem CID4877420
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C15H16N4O3/c1-11(20)17-6-8-18(9-7-17)14-2-3-15(19(21)22)13-10-16-5-4-12(13)14/h2-5,10H,6-9H2,1H3
InChIKeyVVFBCIUMGPLAFX-UHFFFAOYSA-N
XLogP1.81
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 41435100
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 43044632
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
CID 95635155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone (CID 4877420) is 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone?
The InChIKey is VVFBCIUMGPLAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-11(20)17-6-8-18(9-7-17)14-2-3-15(19(21)22)13-10-16-5-4-12(13)14/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone?
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone has a molecular weight of 300.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4877420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).