3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide

C24H33NO4 — CID 167276474

IUPAC3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide
SMILESNC(=O)CCc1ccc(C2CCCOOC3(OC2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C24H33NO4/c25-23(26)8-5-16-3-6-19(7-4-16)20-2-1-9-28-29-24(27-15-20)21-11-17-10-18(13-21)14-22(24)12-17/h3-4,6-7,17-18,20-22H,1-2,5,8-15H2,(H2,25,26)
InChIKeyKDRMXNQEEHQYJM-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.10
Rot. Bonds4

About 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide

3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide (PubChem CID 167276474) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide
PubChem CID167276474
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide
SMILESNC(=O)CCc1ccc(C2CCCOOC3(OC2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C24H33NO4/c25-23(26)8-5-16-3-6-19(7-4-16)20-2-1-9-28-29-24(27-15-20)21-11-17-10-18(13-21)14-22(24)12-17/h3-4,6-7,17-18,20-22H,1-2,5,8-15H2,(H2,25,26)
InChIKeyKDRMXNQEEHQYJM-UHFFFAOYSA-N
XLogP4.10
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide?
The IUPAC name of 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide (CID 167276474) is 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide.
What is the SMILES notation for 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide?
The canonical SMILES for 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide is NC(=O)CCc1ccc(C2CCCOOC3(OC2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide?
The InChIKey is KDRMXNQEEHQYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c25-23(26)8-5-16-3-6-19(7-4-16)20-2-1-9-28-29-24(27-15-20)21-11-17-10-18(13-21)14-22(24)12-17/h3-4,6-7,17-18,20-22H,1-2,5,8-15H2,(H2,25,26).
What are the key properties of 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide?
3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide has a molecular weight of 399.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-spiro[1,2,4-trioxonane-3,2'-adamantane]-6-ylphenyl)propanamide is sourced from PubChem (CID 167276474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).