ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate

C18H22N2O8 — CID 102475621

IUPACethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate
SMILESCCOC(=O)c1cc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(=O)n2ccccc12
InChIInChI=1S/C18H22N2O8/c1-2-27-18(26)9-7-10(17(25)20-6-4-3-5-11(9)20)19-16-15(24)14(23)13(22)12(8-21)28-16/h3-7,12-16,19,21-24H,2,8H2,1H3/t12-,13-,14+,15+,16?/m1/s1
InChIKeyMWOOQGIFRVOLAM-WHWZVRATSA-N
MW394.38 g/mol
LogP-1.31
Rot. Bonds5

About ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate

ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate (PubChem CID 102475621) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate
PubChem CID102475621
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Nameethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate
SMILESCCOC(=O)c1cc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(=O)n2ccccc12
InChIInChI=1S/C18H22N2O8/c1-2-27-18(26)9-7-10(17(25)20-6-4-3-5-11(9)20)19-16-15(24)14(23)13(22)12(8-21)28-16/h3-7,12-16,19,21-24H,2,8H2,1H3/t12-,13-,14+,15+,16?/m1/s1
InChIKeyMWOOQGIFRVOLAM-WHWZVRATSA-N
XLogP-1.31
TPSA149.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 102427718
ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
ethyl 1-naphthalen-1-yl-4-oxoquinolizine-3-carboxylate
CID 15632065
ethyl 4-amino-5-benzoyl-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]thiophene-3-carboxylate
CID 164668498
(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71017732
ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 4983695
ethyl 4-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 129449560
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate (CID 102475621) is ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate is CCOC(=O)c1cc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(=O)n2ccccc12.
What is the InChIKey of ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate?
The InChIKey is MWOOQGIFRVOLAM-WHWZVRATSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-2-27-18(26)9-7-10(17(25)20-6-4-3-5-11(9)20)19-16-15(24)14(23)13(22)12(8-21)28-16/h3-7,12-16,19,21-24H,2,8H2,1H3/t12-,13-,14+,15+,16?/m1/s1.
What are the key properties of ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate?
ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate has a molecular weight of 394.38 g/mol, XLogP of -1.31, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]quinolizine-1-carboxylate is sourced from PubChem (CID 102475621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).