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

C23H36N2O4 — CID 10001283

IUPAC—
SMILESCN1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H36N2O4/c1-24-6-8-25(9-7-24)21(26)15-16-2-4-22(5-3-16)27-23(29-28-22)19-11-17-10-18(13-19)14-20(23)12-17/h16-20H,2-15H2,1H3
InChIKeyCHWTYHYLSVQFFA-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.17
Rot. Bonds2

About 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

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 (PubChem CID 10001283) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol.

Molecular Properties

Compound Name2-((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
PubChem CID10001283
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name—
SMILESCN1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H36N2O4/c1-24-6-8-25(9-7-24)21(26)15-16-2-4-22(5-3-16)27-23(29-28-22)19-11-17-10-18(13-19)14-20(23)12-17/h16-20H,2-15H2,1H3
InChIKeyCHWTYHYLSVQFFA-UHFFFAOYSA-N
XLogP3.17
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
CID 46929379
CID 46929379
CID 11757882
CID 11757882
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 102852264
CID 20801806
CID 20801806
CID 137374744
CID 137374744
CID 24990370
CID 24990370
CID 10335382
CID 10335382
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244
CID 87292126
CID 87292126
CID 20801726
CID 20801726

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is not available.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of 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?
The InChIKey is CHWTYHYLSVQFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-24-6-8-25(9-7-24)21(26)15-16-2-4-22(5-3-16)27-23(29-28-22)19-11-17-10-18(13-19)14-20(23)12-17/h16-20H,2-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 404.55 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10001283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).