1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one

C13H20N2O3 — CID 82850188

IUPAC1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCNC1CCCc2c1ccc(=O)n2CC(O)CO
InChIInChI=1S/C13H20N2O3/c1-14-11-3-2-4-12-10(11)5-6-13(18)15(12)7-9(17)8-16/h5-6,9,11,14,16-17H,2-4,7-8H2,1H3
InChIKeyXKOIRXQSSKZERN-UHFFFAOYSA-N
MW252.31 g/mol
LogP-0.20
Rot. Bonds4

About 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one

1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 82850188) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID82850188
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCNC1CCCc2c1ccc(=O)n2CC(O)CO
InChIInChI=1S/C13H20N2O3/c1-14-11-3-2-4-12-10(11)5-6-13(18)15(12)7-9(17)8-16/h5-6,9,11,14,16-17H,2-4,7-8H2,1H3
InChIKeyXKOIRXQSSKZERN-UHFFFAOYSA-N
XLogP-0.20
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one (CID 82850188) is 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one is CNC1CCCc2c1ccc(=O)n2CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is XKOIRXQSSKZERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-11-3-2-4-12-10(11)5-6-13(18)15(12)7-9(17)8-16/h5-6,9,11,14,16-17H,2-4,7-8H2,1H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one?
1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 252.31 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 82850188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).