ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate

C17H22N2O5 — CID 171891262

IUPACethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(C(O)C(O)CCNC)cc2c1=O
InChIInChI=1S/C17H22N2O5/c1-3-24-17(23)12-9-19-13-5-4-10(8-11(13)16(12)22)15(21)14(20)6-7-18-2/h4-5,8-9,14-15,18,20-21H,3,6-7H2,1-2H3,(H,19,22)
InChIKeyVPVRRRUGVMYDRJ-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.71
Rot. Bonds7

About ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 171891262) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID171891262
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(C(O)C(O)CCNC)cc2c1=O
InChIInChI=1S/C17H22N2O5/c1-3-24-17(23)12-9-19-13-5-4-10(8-11(13)16(12)22)15(21)14(20)6-7-18-2/h4-5,8-9,14-15,18,20-21H,3,6-7H2,1-2H3,(H,19,22)
InChIKeyVPVRRRUGVMYDRJ-UHFFFAOYSA-N
XLogP0.71
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
1-(9H-carbazol-3-yl)-4-(methylamino)butane-1,2-diol
CID 171891210
ethyl 6-(acetylsulfamoyl)-4-oxo-1H-quinoline-3-carboxylate
CID 134098178
N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide
CID 171884066
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 69349601
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate (CID 171891262) is ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(C(O)C(O)CCNC)cc2c1=O.
What is the InChIKey of ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is VPVRRRUGVMYDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-24-17(23)12-9-19-13-5-4-10(8-11(13)16(12)22)15(21)14(20)6-7-18-2/h4-5,8-9,14-15,18,20-21H,3,6-7H2,1-2H3,(H,19,22).
What are the key properties of ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 171891262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).