2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline

C25H27N3O4 — CID 11189704

IUPAC2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline
SMILESCOc1nc2ccccc2cc1/C=C/c1cc(OCCN2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H27N3O4/c1-31-25-21(17-19-7-3-4-8-23(19)26-25)10-9-20-18-22(11-12-24(20)28(29)30)32-16-15-27-13-5-2-6-14-27/h3-4,7-12,17-18H,2,5-6,13-16H2,1H3/b10-9+
InChIKeyPTKNPMOWQXRBAQ-MDZDMXLPSA-N
MW433.51 g/mol
LogP5.19
Rot. Bonds8

About 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline

2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline (PubChem CID 11189704) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline
PubChem CID11189704
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline
SMILESCOc1nc2ccccc2cc1/C=C/c1cc(OCCN2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H27N3O4/c1-31-25-21(17-19-7-3-4-8-23(19)26-25)10-9-20-18-22(11-12-24(20)28(29)30)32-16-15-27-13-5-2-6-14-27/h3-4,7-12,17-18H,2,5-6,13-16H2,1H3/b10-9+
InChIKeyPTKNPMOWQXRBAQ-MDZDMXLPSA-N
XLogP5.19
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3-[(E)-2-(5-methyl-2-nitrophenyl)ethenyl]quinoline
CID 11738716
2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
CID 142981829
2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline
CID 11271626
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate
CID 24871929
1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol
CID 142981837
3-[[4-(2-pyrrolidin-1-ylethoxy)phenoxy]methyl]quinoline
CID 18678270
1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
CID 174719912

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline?
The IUPAC name of 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline (CID 11189704) is 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline.
What is the SMILES notation for 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline?
The canonical SMILES for 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline is COc1nc2ccccc2cc1/C=C/c1cc(OCCN2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline?
The InChIKey is PTKNPMOWQXRBAQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-31-25-21(17-19-7-3-4-8-23(19)26-25)10-9-20-18-22(11-12-24(20)28(29)30)32-16-15-27-13-5-2-6-14-27/h3-4,7-12,17-18H,2,5-6,13-16H2,1H3/b10-9+.
What are the key properties of 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline?
2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline has a molecular weight of 433.51 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline is sourced from PubChem (CID 11189704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).