2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C23H29NO3 — CID 56809459

IUPAC2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(O)(C3)C1)C2)N1CC=C(c2ccc(O)cc2)CC1
InChIInChI=1S/C23H29NO3/c25-20-3-1-18(2-4-20)19-5-7-24(8-6-19)21(26)14-22-10-16-9-17(11-22)13-23(27,12-16)15-22/h1-5,16-17,25,27H,6-15H2
InChIKeyRPEXJKLQAXYJKS-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.73
Rot. Bonds3

About 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 56809459) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID56809459
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(O)(C3)C1)C2)N1CC=C(c2ccc(O)cc2)CC1
InChIInChI=1S/C23H29NO3/c25-20-3-1-18(2-4-20)19-5-7-24(8-6-19)21(26)14-22-10-16-9-17(11-22)13-23(27,12-16)15-22/h1-5,16-17,25,27H,6-15H2
InChIKeyRPEXJKLQAXYJKS-UHFFFAOYSA-N
XLogP3.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 56809459) is 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(CC12CC3CC(CC(O)(C3)C1)C2)N1CC=C(c2ccc(O)cc2)CC1.
What is the InChIKey of 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is RPEXJKLQAXYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c25-20-3-1-18(2-4-20)19-5-7-24(8-6-19)21(26)14-22-10-16-9-17(11-22)13-23(27,12-16)15-22/h1-5,16-17,25,27H,6-15H2.
What are the key properties of 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 367.49 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 56809459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).