5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C22H28N4O3 — CID 118006970

IUPAC5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(C[C@@H]2CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O2)C[C@H](CO)O1
InChIInChI=1S/C22H28N4O3/c1-15-9-25(12-19(14-27)29-15)11-18-13-26(10-16(2)28-18)21-6-5-17(8-23)22-20(21)4-3-7-24-22/h3-7,15-16,18-19,27H,9-14H2,1-2H3/t15-,16-,18-,19-/m1/s1
InChIKeyBJRAKCSSFWLCOK-PSBWJHGTSA-N
MW396.49 g/mol
LogP1.78
Rot. Bonds4

About 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006970) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118006970
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(C[C@@H]2CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O2)C[C@H](CO)O1
InChIInChI=1S/C22H28N4O3/c1-15-9-25(12-19(14-27)29-15)11-18-13-26(10-16(2)28-18)21-6-5-17(8-23)22-20(21)4-3-7-24-22/h3-7,15-16,18-19,27H,9-14H2,1-2H3/t15-,16-,18-,19-/m1/s1
InChIKeyBJRAKCSSFWLCOK-PSBWJHGTSA-N
XLogP1.78
TPSA81.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118006970) is 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(C[C@@H]2CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O2)C[C@H](CO)O1.
What is the InChIKey of 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is BJRAKCSSFWLCOK-PSBWJHGTSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-9-25(12-19(14-27)29-15)11-18-13-26(10-16(2)28-18)21-6-5-17(8-23)22-20(21)4-3-7-24-22/h3-7,15-16,18-19,27H,9-14H2,1-2H3/t15-,16-,18-,19-/m1/s1.
What are the key properties of 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 396.49 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).