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

C16H17N3O2 — CID 118006633

IUPAC5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CO)O1
InChIInChI=1S/C16H17N3O2/c1-11-8-19(9-13(10-20)21-11)15-5-4-12(7-17)16-14(15)3-2-6-18-16/h2-6,11,13,20H,8-10H2,1H3/t11-,13-/m0/s1
InChIKeyZVVCTRLPKFKYHB-AAEUAGOBSA-N
MW283.33 g/mol
LogP1.69
Rot. Bonds2

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

5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006633) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118006633
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CO)O1
InChIInChI=1S/C16H17N3O2/c1-11-8-19(9-13(10-20)21-11)15-5-4-12(7-17)16-14(15)3-2-6-18-16/h2-6,11,13,20H,8-10H2,1H3/t11-,13-/m0/s1
InChIKeyZVVCTRLPKFKYHB-AAEUAGOBSA-N
XLogP1.69
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118006633) is 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CO)O1.
What is the InChIKey of 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is ZVVCTRLPKFKYHB-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-8-19(9-13(10-20)21-11)15-5-4-12(7-17)16-14(15)3-2-6-18-16/h2-6,11,13,20H,8-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).