2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide

C31H40N4O3 — CID 71262811

IUPAC2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2OCc2ccncc2)CC1
InChIInChI=1S/C31H40N4O3/c36-29(19-31-16-24-13-25(17-31)15-26(14-24)18-31)33-20-30(37)35-11-9-34(10-12-35)21-27-3-1-2-4-28(27)38-22-23-5-7-32-8-6-23/h1-8,24-26H,9-22H2,(H,33,36)
InChIKeyPHGSKJSDZBJVDE-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.03
Rot. Bonds9

About 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide

2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 71262811) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide
PubChem CID71262811
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2OCc2ccncc2)CC1
InChIInChI=1S/C31H40N4O3/c36-29(19-31-16-24-13-25(17-31)15-26(14-24)18-31)33-20-30(37)35-11-9-34(10-12-35)21-27-3-1-2-4-28(27)38-22-23-5-7-32-8-6-23/h1-8,24-26H,9-22H2,(H,33,36)
InChIKeyPHGSKJSDZBJVDE-UHFFFAOYSA-N
XLogP4.03
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide (CID 71262811) is 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2OCc2ccncc2)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide?
The InChIKey is PHGSKJSDZBJVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c36-29(19-31-16-24-13-25(17-31)15-26(14-24)18-31)33-20-30(37)35-11-9-34(10-12-35)21-27-3-1-2-4-28(27)38-22-23-5-7-32-8-6-23/h1-8,24-26H,9-22H2,(H,33,36).
What are the key properties of 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide?
2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 516.69 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 71262811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).