8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline

C15H18N4O2 — CID 46238592

IUPAC8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c3cccnc23)[C@@H](C)CN1
InChIInChI=1S/C15H18N4O2/c1-10-9-18(11(2)8-17-10)14-6-5-13(19(20)21)12-4-3-7-16-15(12)14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyTXLSRKAYHYCTGK-MNOVXSKESA-N
MW286.33 g/mol
LogP2.33
Rot. Bonds2

About 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline

8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline (PubChem CID 46238592) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline.

Molecular Properties

Compound Name8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline
PubChem CID46238592
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c3cccnc23)[C@@H](C)CN1
InChIInChI=1S/C15H18N4O2/c1-10-9-18(11(2)8-17-10)14-6-5-13(19(20)21)12-4-3-7-16-15(12)14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyTXLSRKAYHYCTGK-MNOVXSKESA-N
XLogP2.33
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
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

5-(3-methylpiperazin-1-yl)-8-nitroquinoline
CID 62479803
8-[(2R,5S)-2,5-dimethylpiperazin-1-yl]quinoline
CID 96915582
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline
CID 66211256
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 46238560
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine
CID 64983469
4-(5-nitroquinolin-8-yl)piperazin-2-one
CID 46850818
8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride
CID 120708058
2,5-dimethyl-1-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 79175970
4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline
CID 104976042
5-nitro-8-(1,2,4-triazol-1-yl)quinoline
CID 63812335

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline?
The IUPAC name of 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline (CID 46238592) is 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline.
What is the SMILES notation for 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline?
The canonical SMILES for 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline is C[C@@H]1CN(c2ccc([N+](=O)[O-])c3cccnc23)[C@@H](C)CN1.
What is the InChIKey of 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline?
The InChIKey is TXLSRKAYHYCTGK-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10-9-18(11(2)8-17-10)14-6-5-13(19(20)21)12-4-3-7-16-15(12)14/h3-7,10-11,17H,8-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline?
8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline has a molecular weight of 286.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-nitroquinoline is sourced from PubChem (CID 46238592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).