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

C22H34N2O4 — CID 137374736

IUPAC—
SMILESO=C(C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCNCC1
InChIInChI=1S/C22H34N2O4/c25-20(24-6-4-23-5-7-24)13-15-2-1-3-21(14-15)26-22(28-27-21)18-9-16-8-17(11-18)12-19(22)10-16/h15-19,23H,1-14H2/t15-,16?,17?,18?,19?,21+,22?/m0/s1
InChIKeyHTIGLTXWILPSKO-OUKGTRKVSA-N
MW390.52 g/mol
LogP2.83
Rot. Bonds2

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

2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one (PubChem CID 137374736) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol.

Molecular Properties

Compound Name2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one
PubChem CID137374736
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name—
SMILESO=C(C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCNCC1
InChIInChI=1S/C22H34N2O4/c25-20(24-6-4-23-5-7-24)13-15-2-1-3-21(14-15)26-22(28-27-21)18-9-16-8-17(11-18)12-19(22)10-16/h15-19,23H,1-14H2/t15-,16?,17?,18?,19?,21+,22?/m0/s1
InChIKeyHTIGLTXWILPSKO-OUKGTRKVSA-N
XLogP2.83
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one?
The IUPAC name of 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one (CID 137374736) is not available.
What is the SMILES notation for 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one?
The canonical SMILES for 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one is O=C(C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCNCC1.
What is the InChIKey of 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one?
The InChIKey is HTIGLTXWILPSKO-OUKGTRKVSA-N. The full InChI is InChI=1S/C22H34N2O4/c25-20(24-6-4-23-5-7-24)13-15-2-1-3-21(14-15)26-22(28-27-21)18-9-16-8-17(11-18)12-19(22)10-16/h15-19,23H,1-14H2/t15-,16?,17?,18?,19?,21+,22?/m0/s1.
What are the key properties of 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one?
2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one has a molecular weight of 390.52 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-1-(piperazin-1-YL)ethan-1-one is sourced from PubChem (CID 137374736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).