2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline

C21H20N8O2 — CID 133436597

IUPAC2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline
SMILESCc1cc(N2CCN(c3nnnn3-c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H20N8O2/c1-15-14-19(17-8-5-9-18(29(30)31)20(17)22-15)26-10-12-27(13-11-26)21-23-24-25-28(21)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3
InChIKeyLRWVFDJBSXFOCK-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.75
Rot. Bonds4

About 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline

2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline (PubChem CID 133436597) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline
PubChem CID133436597
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline
SMILESCc1cc(N2CCN(c3nnnn3-c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H20N8O2/c1-15-14-19(17-8-5-9-18(29(30)31)20(17)22-15)26-10-12-27(13-11-26)21-23-24-25-28(21)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3
InChIKeyLRWVFDJBSXFOCK-UHFFFAOYSA-N
XLogP2.75
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-methyl-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133437109
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628
3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052514
3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol
CID 133437075
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133437035
N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
CID 133437157
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline?
The IUPAC name of 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline (CID 133436597) is 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline.
What is the SMILES notation for 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline?
The canonical SMILES for 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline is Cc1cc(N2CCN(c3nnnn3-c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline?
The InChIKey is LRWVFDJBSXFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-15-14-19(17-8-5-9-18(29(30)31)20(17)22-15)26-10-12-27(13-11-26)21-23-24-25-28(21)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline?
2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline has a molecular weight of 416.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline is sourced from PubChem (CID 133436597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).