ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate

C24H29N3O6 — CID 10004157

IUPACethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCNC(=O)CCC1(c2ccc3[nH]cc(C(=O)OCC)c(=O)c3c2)CCC(=O)NC1=O
InChIInChI=1S/C24H29N3O6/c1-3-5-12-25-19(28)8-10-24(11-9-20(29)27-23(24)32)15-6-7-18-16(13-15)21(30)17(14-26-18)22(31)33-4-2/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,25,28)(H,26,30)(H,27,29,32)
InChIKeyYEKXMZOODRJMBW-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.08
Rot. Bonds9

About ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 10004157) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID10004157
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Nameethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCNC(=O)CCC1(c2ccc3[nH]cc(C(=O)OCC)c(=O)c3c2)CCC(=O)NC1=O
InChIInChI=1S/C24H29N3O6/c1-3-5-12-25-19(28)8-10-24(11-9-20(29)27-23(24)32)15-6-7-18-16(13-15)21(30)17(14-26-18)22(31)33-4-2/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,25,28)(H,26,30)(H,27,29,32)
InChIKeyYEKXMZOODRJMBW-UHFFFAOYSA-N
XLogP2.08
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
N-butyl-6-(methoxymethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 18473157
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
ethyl 6-(acetylsulfamoyl)-4-oxo-1H-quinoline-3-carboxylate
CID 134098178
ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
CID 154101984
ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171891262
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
[2-oxo-2-(pentylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346342
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate (CID 10004157) is ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate is CCCCNC(=O)CCC1(c2ccc3[nH]cc(C(=O)OCC)c(=O)c3c2)CCC(=O)NC1=O.
What is the InChIKey of ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is YEKXMZOODRJMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-3-5-12-25-19(28)8-10-24(11-9-20(29)27-23(24)32)15-6-7-18-16(13-15)21(30)17(14-26-18)22(31)33-4-2/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,25,28)(H,26,30)(H,27,29,32).
What are the key properties of ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[3-(butylamino)-3-oxopropyl]-2,6-dioxopiperidin-3-yl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 10004157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).