3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid

C24H33N3O4 — CID 67464726

IUPAC3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2cccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2)CC1
InChIInChI=1S/C24H33N3O4/c28-21(29)5-4-15-6-8-27(9-7-15)20-3-1-2-19(25-20)23(30)26-22-17-10-16-11-18(22)14-24(31,12-16)13-17/h1-3,15-18,22,31H,4-14H2,(H,26,30)(H,28,29)
InChIKeyXTAXKMHLGDIQLA-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.83
Rot. Bonds6

About 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid

3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid (PubChem CID 67464726) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid
PubChem CID67464726
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2cccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2)CC1
InChIInChI=1S/C24H33N3O4/c28-21(29)5-4-15-6-8-27(9-7-15)20-3-1-2-19(25-20)23(30)26-22-17-10-16-11-18(22)14-24(31,12-16)13-17/h1-3,15-18,22,31H,4-14H2,(H,26,30)(H,28,29)
InChIKeyXTAXKMHLGDIQLA-UHFFFAOYSA-N
XLogP2.83
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid (CID 67464726) is 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(c2cccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2)CC1.
What is the InChIKey of 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid?
The InChIKey is XTAXKMHLGDIQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c28-21(29)5-4-15-6-8-27(9-7-15)20-3-1-2-19(25-20)23(30)26-22-17-10-16-11-18(22)14-24(31,12-16)13-17/h1-3,15-18,22,31H,4-14H2,(H,26,30)(H,28,29).
What are the key properties of 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid?
3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid has a molecular weight of 427.55 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 67464726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).