7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one

C15H18N2O6 — CID 126591227

IUPAC7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(NC3C(O)OC(CO)[C@H](O)[C@H]3O)cc2[nH]1
InChIInChI=1S/C15H18N2O6/c18-6-10-13(20)14(21)12(15(22)23-10)16-8-3-1-7-2-4-11(19)17-9(7)5-8/h1-5,10,12-16,18,20-22H,6H2,(H,17,19)/t10?,12?,13-,14-,15?/m0/s1
InChIKeyWTYJVLUUXTVRNT-HDEZJDKTSA-N
MW322.32 g/mol
LogP-1.26
Rot. Bonds3

About 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one

7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one (PubChem CID 126591227) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one
PubChem CID126591227
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(NC3C(O)OC(CO)[C@H](O)[C@H]3O)cc2[nH]1
InChIInChI=1S/C15H18N2O6/c18-6-10-13(20)14(21)12(15(22)23-10)16-8-3-1-7-2-4-11(19)17-9(7)5-8/h1-5,10,12-16,18,20-22H,6H2,(H,17,19)/t10?,12?,13-,14-,15?/m0/s1
InChIKeyWTYJVLUUXTVRNT-HDEZJDKTSA-N
XLogP-1.26
TPSA135.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.32
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one with MolForge

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Related Compounds

7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
3-cyclopropyl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087941
2-oxo-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromene-3-carbaldehyde
CID 129087921
4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100348
3-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565243
3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782809
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
(4R,5S)-6-(hydroxymethyl)-3-[(2-methoxyquinolin-7-yl)amino]oxane-2,4,5-triol
CID 129087914
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one
CID 129100341

Frequently Asked Questions

What is the IUPAC name of 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one (CID 126591227) is 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one is O=c1ccc2ccc(NC3C(O)OC(CO)[C@H](O)[C@H]3O)cc2[nH]1.
What is the InChIKey of 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one?
The InChIKey is WTYJVLUUXTVRNT-HDEZJDKTSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-6-10-13(20)14(21)12(15(22)23-10)16-8-3-1-7-2-4-11(19)17-9(7)5-8/h1-5,10,12-16,18,20-22H,6H2,(H,17,19)/t10?,12?,13-,14-,15?/m0/s1.
What are the key properties of 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one?
7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one has a molecular weight of 322.32 g/mol, XLogP of -1.26, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 126591227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).