1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone

C21H28N2O2 — CID 644435

IUPAC1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
SMILESO=C(N1CCC(O)(c2cccnc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O2/c24-19(20-11-15-8-16(12-20)10-17(9-15)13-20)23-6-3-21(25,4-7-23)18-2-1-5-22-14-18/h1-2,5,14-17,25H,3-4,6-13H2
InChIKeyDBVZWRBKWLHSCT-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.11
Rot. Bonds2

About 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone

1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 644435) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID644435
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
SMILESO=C(N1CCC(O)(c2cccnc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O2/c24-19(20-11-15-8-16(12-20)10-17(9-15)13-20)23-6-3-21(25,4-7-23)18-2-1-5-22-14-18/h1-2,5,14-17,25H,3-4,6-13H2
InChIKeyDBVZWRBKWLHSCT-UHFFFAOYSA-N
XLogP3.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone (CID 644435) is 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone is O=C(N1CCC(O)(c2cccnc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is DBVZWRBKWLHSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-19(20-11-15-8-16(12-20)10-17(9-15)13-20)23-6-3-21(25,4-7-23)18-2-1-5-22-14-18/h1-2,5,14-17,25H,3-4,6-13H2.
What are the key properties of 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?
1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).