1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one

C23H36N2O4 — CID 11757883

IUPAC—
SMILESNC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H36N2O4/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16/h15-20H,1-14,24H2
InChIKeyLYXITSAGDMXKJI-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.34
Rot. Bonds2

About 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one

1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one (PubChem CID 11757883) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol.

Molecular Properties

Compound Name1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one
PubChem CID11757883
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name—
SMILESNC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H36N2O4/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16/h15-20H,1-14,24H2
InChIKeyLYXITSAGDMXKJI-UHFFFAOYSA-N
XLogP3.34
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one with MolForge

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Related Compounds

2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one
CID 20801802
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(4-methylpiperazin-1-YL)ethan-1-one
CID 10001283
CID 11757882
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CID 46929379
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CID 20801806
CID 20801806
CID 137374744
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CID 10335382
CID 10335382
CID 10044322
CID 10044322
CID 46236276
CID 46236276
CID 24990370
CID 24990370
CID 20801746
CID 20801746
CID 10483555
CID 10483555

Frequently Asked Questions

What is the IUPAC name of 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one?
The IUPAC name of 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one (CID 11757883) is not available.
What is the SMILES notation for 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one?
The canonical SMILES for 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one is NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one?
The InChIKey is LYXITSAGDMXKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16/h15-20H,1-14,24H2.
What are the key properties of 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one?
1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one has a molecular weight of 404.55 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one is sourced from PubChem (CID 11757883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).