ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate

C23H24N4O5 — CID 46498764

IUPACethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H24N4O5/c1-3-32-23(28)19-15-24-21-18(5-4-6-20(21)31-2)22(19)26-13-11-25(12-14-26)16-7-9-17(10-8-16)27(29)30/h4-10,15H,3,11-14H2,1-2H3
InChIKeyWXFGZQNOVMQLDK-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.65
Rot. Bonds6

About ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 46498764) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID46498764
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Nameethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H24N4O5/c1-3-32-23(28)19-15-24-21-18(5-4-6-20(21)31-2)22(19)26-13-11-25(12-14-26)16-7-9-17(10-8-16)27(29)30/h4-10,15H,3,11-14H2,1-2H3
InChIKeyWXFGZQNOVMQLDK-UHFFFAOYSA-N
XLogP3.65
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-8-methoxyquinoline-3-carboxylate
CID 162649213
ethyl 8-methoxy-4-[4-(2-methylphenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 162647102
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
8-methoxy-4-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 39732432
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1191908
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
ethyl 8-bromo-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 163201437
ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
CID 43840467
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
ethyl 4-[[(2R)-2-hydroxypropyl]amino]-8-methoxyquinoline-3-carboxylate
CID 708704
ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
ethyl 8-methoxy-4-[4-(2-methoxyphenyl)phenyl]quinoline-3-carboxylate
CID 162662540

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate (CID 46498764) is ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is WXFGZQNOVMQLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-3-32-23(28)19-15-24-21-18(5-4-6-20(21)31-2)22(19)26-13-11-25(12-14-26)16-7-9-17(10-8-16)27(29)30/h4-10,15H,3,11-14H2,1-2H3.
What are the key properties of ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 46498764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).