3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

C23H38N2O6 — CID 143931059

IUPAC3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC1CC2CC(C)C3(OOC(CC=O)(CCC(=O)NCCN4CCOCC4)O3)C(C1)C2
InChIInChI=1S/C23H38N2O6/c1-17-13-19-15-18(2)23(20(14-17)16-19)29-22(5-10-26,30-31-23)4-3-21(27)24-6-7-25-8-11-28-12-9-25/h10,17-20H,3-9,11-16H2,1-2H3,(H,24,27)
InChIKeyXQFDQHZMQLOXJI-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.27
Rot. Bonds8

About 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 143931059) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID143931059
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Name3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC1CC2CC(C)C3(OOC(CC=O)(CCC(=O)NCCN4CCOCC4)O3)C(C1)C2
InChIInChI=1S/C23H38N2O6/c1-17-13-19-15-18(2)23(20(14-17)16-19)29-22(5-10-26,30-31-23)4-3-21(27)24-6-7-25-8-11-28-12-9-25/h10,17-20H,3-9,11-16H2,1-2H3,(H,24,27)
InChIKeyXQFDQHZMQLOXJI-UHFFFAOYSA-N
XLogP2.27
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3',7'-dimethyl-3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
CID 143931061
2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate
CID 44603290
N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide
CID 44634140
3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide
CID 103599344
[5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene
CID 143931069
4-(2-morpholin-4-ylethylamino)-4-oxobutanoyl chloride
CID 39256191
N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 2862149
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 108993688
CID 15947096
CID 15947096
4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114390357
N-(2-morpholin-4-ylethyl)pentanamide;sulfuric acid
CID 162122494
3-(3-methoxypropylamino)-N-(2-morpholin-4-ylethyl)propanamide
CID 109015495

Frequently Asked Questions

What is the IUPAC name of 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 143931059) is 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is CC1CC2CC(C)C3(OOC(CC=O)(CCC(=O)NCCN4CCOCC4)O3)C(C1)C2.
What is the InChIKey of 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is XQFDQHZMQLOXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-17-13-19-15-18(2)23(20(14-17)16-19)29-22(5-10-26,30-31-23)4-3-21(27)24-6-7-25-8-11-28-12-9-25/h10,17-20H,3-9,11-16H2,1-2H3,(H,24,27).
What are the key properties of 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 438.57 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 143931059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).