(2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium

C17H29N3O+2 — CID 6945711

IUPAC(2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium
SMILESC[C@@H]1C[NH+](C2CC[NH+](Cc3ccncc3)CC2)C[C@H](C)O1
InChIInChI=1S/C17H27N3O/c1-14-11-20(12-15(2)21-14)17-5-9-19(10-6-17)13-16-3-7-18-8-4-16/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3/p+2/t14-,15+
InChIKeySSWACDZPHXMSIO-GASCZTMLSA-P
MW291.44 g/mol
LogP-0.68
Rot. Bonds3

About (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium

(2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium (PubChem CID 6945711) has the molecular formula C17H29N3O+2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium
PubChem CID6945711
Molecular FormulaC17H29N3O+2
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium
SMILESC[C@@H]1C[NH+](C2CC[NH+](Cc3ccncc3)CC2)C[C@H](C)O1
InChIInChI=1S/C17H27N3O/c1-14-11-20(12-15(2)21-14)17-5-9-19(10-6-17)13-16-3-7-18-8-4-16/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3/p+2/t14-,15+
InChIKeySSWACDZPHXMSIO-GASCZTMLSA-P
XLogP-0.68
TPSA31.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium with MolForge

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Related Compounds

2-(Morpholin-4-yl)-2-(pyrid-3-yl)ethylamine
CID 4988991
N-[4-(4-Morpholinyl)phenyl]-4-pyridinemethanamine
CID 788565
[3-(Morpholin-4-yl)propyl][(pyridin-4-yl)methyl]amine
CID 3152148
N-(2,2-diethoxyethyl)pyridine-4-methylamine
CID 96638
Morpholin-4-yl(pyridin-3-yl)acetonitrile
CID 303572
(2-(Morpholin-4-yl)ethyl)(pyridin-4-ylmethyl)amine
CID 3152379
4-[[5-(Morpholin-4-ylmethyl)-2-pyridinyl]methyl]morpholine
CID 127044647
(3-Ethoxy-propyl)-(phenyl-pyridin-4-yl-methyl)-amine
CID 3153479
US10927128, Example 108
CID 135374672
US10927128, Example 39
CID 135374676
US10927128, Example 37
CID 135374711
US10927128, Example 38
CID 135374724

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium (CID 6945711) is (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium is C[C@@H]1C[NH+](C2CC[NH+](Cc3ccncc3)CC2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium?
The InChIKey is SSWACDZPHXMSIO-GASCZTMLSA-P. The full InChI is InChI=1S/C17H27N3O/c1-14-11-20(12-15(2)21-14)17-5-9-19(10-6-17)13-16-3-7-18-8-4-16/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3/p+2/t14-,15+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium?
(2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium has a molecular weight of 291.44 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-1-ium-4-yl]morpholin-4-ium is sourced from PubChem (CID 6945711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).