5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline

C20H20N4O2 — CID 17487002

IUPAC5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c2ccncc12
InChIInChI=1S/C20H20N4O2/c25-24(26)20-7-6-19(17-8-9-21-14-18(17)20)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyVPOCSHYHESIWFF-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.47
Rot. Bonds4

About 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline

5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline (PubChem CID 17487002) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
PubChem CID17487002
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c2ccncc12
InChIInChI=1S/C20H20N4O2/c25-24(26)20-7-6-19(17-8-9-21-14-18(17)20)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyVPOCSHYHESIWFF-UHFFFAOYSA-N
XLogP3.47
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.47
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

1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530
N-[(2-chlorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007580
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42012098
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25354746
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline (CID 17487002) is 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline is O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c2ccncc12.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline?
The InChIKey is VPOCSHYHESIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-24(26)20-7-6-19(17-8-9-21-14-18(17)20)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline?
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline has a molecular weight of 348.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline is sourced from PubChem (CID 17487002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).