4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile

C24H20N6O2 — CID 133437035

IUPAC4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCc1cc(N2CCN(c3c(C#N)cnc4ccccc34)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C24H20N6O2/c1-16-13-22(19-6-4-8-21(30(31)32)23(19)27-16)28-9-11-29(12-10-28)24-17(14-25)15-26-20-7-3-2-5-18(20)24/h2-8,13,15H,9-12H2,1H3
InChIKeyXXFRSRMVDIXUHS-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.20
Rot. Bonds3

About 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile

4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 133437035) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID133437035
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCc1cc(N2CCN(c3c(C#N)cnc4ccccc34)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C24H20N6O2/c1-16-13-22(19-6-4-8-21(30(31)32)23(19)27-16)28-9-11-29(12-10-28)24-17(14-25)15-26-20-7-3-2-5-18(20)24/h2-8,13,15H,9-12H2,1H3
InChIKeyXXFRSRMVDIXUHS-UHFFFAOYSA-N
XLogP4.20
TPSA99.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
2-methyl-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133437109
4-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133469371
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436520
2-methyl-8-nitro-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]quinoline
CID 133436597
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628
(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436807
3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol
CID 133437075
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile (CID 133437035) is 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile is Cc1cc(N2CCN(c3c(C#N)cnc4ccccc34)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is XXFRSRMVDIXUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-16-13-22(19-6-4-8-21(30(31)32)23(19)27-16)28-9-11-29(12-10-28)24-17(14-25)15-26-20-7-3-2-5-18(20)24/h2-8,13,15H,9-12H2,1H3.
What are the key properties of 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile?
4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 424.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 133437035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).