ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate

C30H44N2O6 — CID 127044224

IUPACethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate
SMILESCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)cn(C(=O)N3CCCCC3)c2cc1OCC
InChIInChI=1S/C30H44N2O6/c1-4-7-8-9-10-11-12-16-19-38-26-20-23-25(21-27(26)36-5-2)32(30(35)31-17-14-13-15-18-31)22-24(28(23)33)29(34)37-6-3/h20-22H,4-19H2,1-3H3
InChIKeyBZTARANNXBSTEL-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.55
Rot. Bonds14

About ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate

ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate (PubChem CID 127044224) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate
PubChem CID127044224
Molecular FormulaC30H44N2O6
Molecular Weight528.69 g/mol
Exact Mass528.32
IUPAC Nameethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate
SMILESCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)cn(C(=O)N3CCCCC3)c2cc1OCC
InChIInChI=1S/C30H44N2O6/c1-4-7-8-9-10-11-12-16-19-38-26-20-23-25(21-27(26)36-5-2)32(30(35)31-17-14-13-15-18-31)22-24(28(23)33)29(34)37-6-3/h20-22H,4-19H2,1-3H3
InChIKeyBZTARANNXBSTEL-UHFFFAOYSA-N
XLogP6.55
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate
CID 22212761
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 123144024
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
CID 101033116
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
CID 141212218
ethyl 7-chloro-1-ethyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylate
CID 141190210

Frequently Asked Questions

What is the IUPAC name of ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate (CID 127044224) is ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate is CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)cn(C(=O)N3CCCCC3)c2cc1OCC.
What is the InChIKey of ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate?
The InChIKey is BZTARANNXBSTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6/c1-4-7-8-9-10-11-12-16-19-38-26-20-23-25(21-27(26)36-5-2)32(30(35)31-17-14-13-15-18-31)22-24(28(23)33)29(34)37-6-3/h20-22H,4-19H2,1-3H3.
What are the key properties of ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate?
ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate has a molecular weight of 528.69 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate is sourced from PubChem (CID 127044224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).