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

C27H36N2O3 — CID 69371776

IUPAC[3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(C[C@H]1CCCNC1)c1ccccn1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H36N2O3/c30-26(27(31,23-11-3-1-4-12-23)24-13-5-2-6-14-24)32-20-22(25-15-7-8-17-29-25)18-21-10-9-16-28-19-21/h1,3-4,7-8,11-12,15,17,21-22,24,28,31H,2,5-6,9-10,13-14,16,18-20H2/t21-,22?,27?/m1/s1
InChIKeyYSWRRQJIHYZXBN-VEODAXLASA-N
MW436.60 g/mol
LogP4.57
Rot. Bonds8

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

[3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 69371776) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID69371776
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name[3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(C[C@H]1CCCNC1)c1ccccn1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H36N2O3/c30-26(27(31,23-11-3-1-4-12-23)24-13-5-2-6-14-24)32-20-22(25-15-7-8-17-29-25)18-21-10-9-16-28-19-21/h1,3-4,7-8,11-12,15,17,21-22,24,28,31H,2,5-6,9-10,13-14,16,18-20H2/t21-,22?,27?/m1/s1
InChIKeyYSWRRQJIHYZXBN-VEODAXLASA-N
XLogP4.57
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 69371776) is [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OCC(C[C@H]1CCCNC1)c1ccccn1)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is YSWRRQJIHYZXBN-VEODAXLASA-N. The full InChI is InChI=1S/C27H36N2O3/c30-26(27(31,23-11-3-1-4-12-23)24-13-5-2-6-14-24)32-20-22(25-15-7-8-17-29-25)18-21-10-9-16-28-19-21/h1,3-4,7-8,11-12,15,17,21-22,24,28,31H,2,5-6,9-10,13-14,16,18-20H2/t21-,22?,27?/m1/s1.
What are the key properties of [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 436.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-piperidin-3-yl]-2-pyridin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69371776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).