[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone

C16H18N2O3 — CID 97250578

IUPAC[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone
SMILESC[C@@H]1CO[C@@H](CO)CN1C(=O)c1cncc2ccccc12
InChIInChI=1S/C16H18N2O3/c1-11-10-21-13(9-19)8-18(11)16(20)15-7-17-6-12-4-2-3-5-14(12)15/h2-7,11,13,19H,8-10H2,1H3/t11-,13-/m1/s1
InChIKeyOQCNHBIEZSUVSR-DGCLKSJQSA-N
MW286.33 g/mol
LogP1.46
Rot. Bonds2

About [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone

[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone (PubChem CID 97250578) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone
PubChem CID97250578
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone
SMILESC[C@@H]1CO[C@@H](CO)CN1C(=O)c1cncc2ccccc12
InChIInChI=1S/C16H18N2O3/c1-11-10-21-13(9-19)8-18(11)16(20)15-7-17-6-12-4-2-3-5-14(12)15/h2-7,11,13,19H,8-10H2,1H3/t11-,13-/m1/s1
InChIKeyOQCNHBIEZSUVSR-DGCLKSJQSA-N
XLogP1.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone?
The IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone (CID 97250578) is [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone.
What is the SMILES notation for [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone?
The canonical SMILES for [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone is C[C@@H]1CO[C@@H](CO)CN1C(=O)c1cncc2ccccc12.
What is the InChIKey of [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone?
The InChIKey is OQCNHBIEZSUVSR-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-10-21-13(9-19)8-18(11)16(20)15-7-17-6-12-4-2-3-5-14(12)15/h2-7,11,13,19H,8-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone?
[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone has a molecular weight of 286.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone is sourced from PubChem (CID 97250578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).