[(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C28H39N2O3+ — CID 11640967

IUPAC[(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N@@+]1(CCCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C28H39N2O3/c1-30(20-10-17-25-16-8-9-19-29-25)21-11-18-26(22-30)33-27(31)28(32,23-12-4-2-5-13-23)24-14-6-3-7-15-24/h2,4-5,8-9,12-13,16,19,24,26,32H,3,6-7,10-11,14-15,17-18,20-22H2,1H3/q+1/t26?,28?,30-/m1/s1
InChIKeyNEIHOHDBBXQWCV-IEZXHERLSA-N
MW451.63 g/mol
LogP4.63
Rot. Bonds8

About [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 11640967) has the molecular formula C28H39N2O3+ and a molecular weight of 451.63 g/mol. Its IUPAC name is [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID11640967
Molecular FormulaC28H39N2O3+
Molecular Weight451.63 g/mol
Exact Mass451.30
IUPAC Name[(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N@@+]1(CCCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C28H39N2O3/c1-30(20-10-17-25-16-8-9-19-29-25)21-11-18-26(22-30)33-27(31)28(32,23-12-4-2-5-13-23)24-14-6-3-7-15-24/h2,4-5,8-9,12-13,16,19,24,26,32H,3,6-7,10-11,14-15,17-18,20-22H2,1H3/q+1/t26?,28?,30-/m1/s1
InChIKeyNEIHOHDBBXQWCV-IEZXHERLSA-N
XLogP4.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 11640967) is [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N@@+]1(CCCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1.
What is the InChIKey of [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is NEIHOHDBBXQWCV-IEZXHERLSA-N. The full InChI is InChI=1S/C28H39N2O3/c1-30(20-10-17-25-16-8-9-19-29-25)21-11-18-26(22-30)33-27(31)28(32,23-12-4-2-5-13-23)24-14-6-3-7-15-24/h2,4-5,8-9,12-13,16,19,24,26,32H,3,6-7,10-11,14-15,17-18,20-22H2,1H3/q+1/t26?,28?,30-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 451.63 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 11640967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).