4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline

C14H16N4O2 — CID 104976042

IUPAC4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline
SMILESC[C@@H]1CN(c2ccnc3c([N+](=O)[O-])cccc23)CCN1
InChIInChI=1S/C14H16N4O2/c1-10-9-17(8-7-15-10)12-5-6-16-14-11(12)3-2-4-13(14)18(19)20/h2-6,10,15H,7-9H2,1H3/t10-/m1/s1
InChIKeyQEGHCSPZDPKYFZ-SNVBAGLBSA-N
MW272.31 g/mol
LogP1.94
Rot. Bonds2

About 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline

4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline (PubChem CID 104976042) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline.

Molecular Properties

Compound Name4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline
PubChem CID104976042
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline
SMILESC[C@@H]1CN(c2ccnc3c([N+](=O)[O-])cccc23)CCN1
InChIInChI=1S/C14H16N4O2/c1-10-9-17(8-7-15-10)12-5-6-16-14-11(12)3-2-4-13(14)18(19)20/h2-6,10,15H,7-9H2,1H3/t10-/m1/s1
InChIKeyQEGHCSPZDPKYFZ-SNVBAGLBSA-N
XLogP1.94
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.94
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
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
3-methyl-5-[(3S)-3-methylpiperazin-1-yl]-8-nitroisoquinoline
CID 102714612
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
N-methyl-1-[1-(8-nitroquinolin-4-yl)pyrrolidin-2-yl]methanamine
CID 83067222
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
1-fluoro-2-nitrobenzene;2-(3-methylpiperazin-1-yl)aniline
CID 158504701
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline?
The IUPAC name of 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline (CID 104976042) is 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline.
What is the SMILES notation for 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline?
The canonical SMILES for 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline is C[C@@H]1CN(c2ccnc3c([N+](=O)[O-])cccc23)CCN1.
What is the InChIKey of 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline?
The InChIKey is QEGHCSPZDPKYFZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-9-17(8-7-15-10)12-5-6-16-14-11(12)3-2-4-13(14)18(19)20/h2-6,10,15H,7-9H2,1H3/t10-/m1/s1.
What are the key properties of 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline?
4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline has a molecular weight of 272.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methylpiperazin-1-yl]-8-nitroquinoline is sourced from PubChem (CID 104976042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).