5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C22H28N4O2 — CID 118007232

IUPAC5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCCCC2CO)O1
InChIInChI=1S/C22H28N4O2/c1-16-12-26(14-19(28-16)13-25-10-3-2-5-18(25)15-27)21-8-7-17(11-23)22-20(21)6-4-9-24-22/h4,6-9,16,18-19,27H,2-3,5,10,12-15H2,1H3/t16-,18?,19-/m1/s1
InChIKeyOWPIULAQZYCDKI-LPZUGFHBSA-N
MW380.49 g/mol
LogP2.55
Rot. Bonds4

About 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118007232) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118007232
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCCCC2CO)O1
InChIInChI=1S/C22H28N4O2/c1-16-12-26(14-19(28-16)13-25-10-3-2-5-18(25)15-27)21-8-7-17(11-23)22-20(21)6-4-9-24-22/h4,6-9,16,18-19,27H,2-3,5,10,12-15H2,1H3/t16-,18?,19-/m1/s1
InChIKeyOWPIULAQZYCDKI-LPZUGFHBSA-N
XLogP2.55
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118007232) is 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCCCC2CO)O1.
What is the InChIKey of 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is OWPIULAQZYCDKI-LPZUGFHBSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-12-26(14-19(28-16)13-25-10-3-2-5-18(25)15-27)21-8-7-17(11-23)22-20(21)6-4-9-24-22/h4,6-9,16,18-19,27H,2-3,5,10,12-15H2,1H3/t16-,18?,19-/m1/s1.
What are the key properties of 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 380.49 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118007232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).