ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate

C21H28N4O5 — CID 56585024

IUPACethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC)ccc(OC)c2c1N1CCN(CC(=O)NC)CC1
InChIInChI=1S/C21H28N4O5/c1-5-30-21(27)14-12-23-19-16(29-4)7-6-15(28-3)18(19)20(14)25-10-8-24(9-11-25)13-17(26)22-2/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,26)
InChIKeyPHPPZKBMERMNGX-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.30
Rot. Bonds7

About ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate

ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 56585024) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate
PubChem CID56585024
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nameethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC)ccc(OC)c2c1N1CCN(CC(=O)NC)CC1
InChIInChI=1S/C21H28N4O5/c1-5-30-21(27)14-12-23-19-16(29-4)7-6-15(28-3)18(19)20(14)25-10-8-24(9-11-25)13-17(26)22-2/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,26)
InChIKeyPHPPZKBMERMNGX-UHFFFAOYSA-N
XLogP1.30
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-5,8-dimethoxyquinoline-3-carboxylate
CID 46397829
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-anilino-5,8-dimethoxyquinoline-3-carboxylate
CID 13038487
ethyl 8-chloro-5-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 62191865
ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 46498764
ethyl 4-(4-ethyl-1,4-diazepan-1-yl)-6-methoxyquinoline-3-carboxylate
CID 133388687
ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate
CID 162661401
ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
CID 43840467
ethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8703709
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347
ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate
CID 133486042

Frequently Asked Questions

What is the IUPAC name of ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate (CID 56585024) is ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(OC)ccc(OC)c2c1N1CCN(CC(=O)NC)CC1.
What is the InChIKey of ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is PHPPZKBMERMNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-30-21(27)14-12-23-19-16(29-4)7-6-15(28-3)18(19)20(14)25-10-8-24(9-11-25)13-17(26)22-2/h6-7,12H,5,8-11,13H2,1-4H3,(H,22,26).
What are the key properties of ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate?
ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,8-dimethoxy-4-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 56585024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).