7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one

C18H20N2O5 — CID 129100341

IUPAC7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one
SMILESC#Cc1cc(=O)[nH]c2cc(NC3C(C)OC(CO)C(O)C3O)ccc12
InChIInChI=1S/C18H20N2O5/c1-3-10-6-15(22)20-13-7-11(4-5-12(10)13)19-16-9(2)25-14(8-21)17(23)18(16)24/h1,4-7,9,14,16-19,21,23-24H,8H2,2H3,(H,20,22)
InChIKeyQTWAGKWYCVOXKB-UHFFFAOYSA-N
MW344.37 g/mol
LogP-0.21
Rot. Bonds3

About 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one

7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one (PubChem CID 129100341) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one
PubChem CID129100341
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one
SMILESC#Cc1cc(=O)[nH]c2cc(NC3C(C)OC(CO)C(O)C3O)ccc12
InChIInChI=1S/C18H20N2O5/c1-3-10-6-15(22)20-13-7-11(4-5-12(10)13)19-16-9(2)25-14(8-21)17(23)18(16)24/h1,4-7,9,14,16-19,21,23-24H,8H2,2H3,(H,20,22)
InChIKeyQTWAGKWYCVOXKB-UHFFFAOYSA-N
XLogP-0.21
TPSA114.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one?
The IUPAC name of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one (CID 129100341) is 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one.
What is the SMILES notation for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one?
The canonical SMILES for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one is C#Cc1cc(=O)[nH]c2cc(NC3C(C)OC(CO)C(O)C3O)ccc12.
What is the InChIKey of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one?
The InChIKey is QTWAGKWYCVOXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-10-6-15(22)20-13-7-11(4-5-12(10)13)19-16-9(2)25-14(8-21)17(23)18(16)24/h1,4-7,9,14,16-19,21,23-24H,8H2,2H3,(H,20,22).
What are the key properties of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one?
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one has a molecular weight of 344.37 g/mol, XLogP of -0.21, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-ethynyl-1H-quinolin-2-one is sourced from PubChem (CID 129100341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).