ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate

C23H23N3O4 — CID 174215170

IUPACethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3cccc(-c4cccc([N+](=O)[O-])c4)c3n2)CC1
InChIInChI=1S/C23H23N3O4/c1-2-30-23(27)17-11-13-25(14-12-17)21-10-9-16-5-4-8-20(22(16)24-21)18-6-3-7-19(15-18)26(28)29/h3-10,15,17H,2,11-14H2,1H3
InChIKeyJGKOUCGIYJCGRJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.59
Rot. Bonds5

About ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate (PubChem CID 174215170) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate
PubChem CID174215170
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3cccc(-c4cccc([N+](=O)[O-])c4)c3n2)CC1
InChIInChI=1S/C23H23N3O4/c1-2-30-23(27)17-11-13-25(14-12-17)21-10-9-16-5-4-8-20(22(16)24-21)18-6-3-7-19(15-18)26(28)29/h3-10,15,17H,2,11-14H2,1H3
InChIKeyJGKOUCGIYJCGRJ-UHFFFAOYSA-N
XLogP4.59
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.59
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

ethyl 1-[6-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperidine-4-carboxylate
CID 156537969
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 24593683
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 58801072
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
ethyl 1-(6-pyridin-4-ylquinolin-2-yl)piperidine-4-carboxylate;hydrochloride
CID 156801017
ethyl 1-(6-methoxyquinolin-2-yl)piperidine-4-carboxylate
CID 141431671
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
ethyl 1-pyrazolo[1,5-a]pyrimidin-5-ylpiperidine-4-carboxylate
CID 115372977
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate (CID 174215170) is ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3cccc(-c4cccc([N+](=O)[O-])c4)c3n2)CC1.
What is the InChIKey of ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is JGKOUCGIYJCGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-30-23(27)17-11-13-25(14-12-17)21-10-9-16-5-4-8-20(22(16)24-21)18-6-3-7-19(15-18)26(28)29/h3-10,15,17H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[8-(3-nitrophenyl)quinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 174215170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).