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

C22H28N4O2 — CID 118007077

IUPAC5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCC(CO)CC2)O1
InChIInChI=1S/C22H28N4O2/c1-16-12-26(14-19(28-16)13-25-9-6-17(15-27)7-10-25)21-5-4-18(11-23)22-20(21)3-2-8-24-22/h2-5,8,16-17,19,27H,6-7,9-10,12-15H2,1H3/t16-,19-/m1/s1
InChIKeyARXGPCPJZXURKR-VQIMIIECSA-N
MW380.49 g/mol
LogP2.40
Rot. Bonds4

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

5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118007077) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118007077
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCC(CO)CC2)O1
InChIInChI=1S/C22H28N4O2/c1-16-12-26(14-19(28-16)13-25-9-6-17(15-27)7-10-25)21-5-4-18(11-23)22-20(21)3-2-8-24-22/h2-5,8,16-17,19,27H,6-7,9-10,12-15H2,1H3/t16-,19-/m1/s1
InChIKeyARXGPCPJZXURKR-VQIMIIECSA-N
XLogP2.40
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 ≤ 52.40
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-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118007077) is 5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCC(CO)CC2)O1.
What is the InChIKey of 5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is ARXGPCPJZXURKR-VQIMIIECSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-12-26(14-19(28-16)13-25-9-6-17(15-27)7-10-25)21-5-4-18(11-23)22-20(21)3-2-8-24-22/h2-5,8,16-17,19,27H,6-7,9-10,12-15H2,1H3/t16-,19-/m1/s1.
What are the key properties of 5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 380.49 g/mol, XLogP of 2.40, 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-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118007077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).