2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C24H42N2O4 — CID 123460729

IUPAC2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOC1C(CC(=O)NCCN2CCCC2)CCC2(CO2)C1C1(C)OC1CCC(C)C
InChIInChI=1S/C24H42N2O4/c1-17(2)7-8-19-23(3,30-19)22-21(28-4)18(9-10-24(22)16-29-24)15-20(27)25-11-14-26-12-5-6-13-26/h17-19,21-22H,5-16H2,1-4H3,(H,25,27)
InChIKeyHMAAARVYPQYXFE-UHFFFAOYSA-N
MW422.61 g/mol
LogP2.99
Rot. Bonds10

About 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 123460729) has the molecular formula C24H42N2O4 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID123460729
Molecular FormulaC24H42N2O4
Molecular Weight422.61 g/mol
Exact Mass422.31
IUPAC Name2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOC1C(CC(=O)NCCN2CCCC2)CCC2(CO2)C1C1(C)OC1CCC(C)C
InChIInChI=1S/C24H42N2O4/c1-17(2)7-8-19-23(3,30-19)22-21(28-4)18(9-10-24(22)16-29-24)15-20(27)25-11-14-26-12-5-6-13-26/h17-19,21-22H,5-16H2,1-4H3,(H,25,27)
InChIKeyHMAAARVYPQYXFE-UHFFFAOYSA-N
XLogP2.99
TPSA66.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide with MolForge

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Related Compounds

(3R)-6-ethoxy-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 134266997
2-[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-[2-(methylamino)acetyl]acetamide
CID 129295427
5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 22661156
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 126591630
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
(2R)-2-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-2-(pyrrolidin-1-ylmethyl)azetidine-1-carboxylic acid
CID 154028168
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate
CID 126573292
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
CID 126573439
2-[(2R)-3-[(3R,4S,5R,6S)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]ethanol
CID 88931067
2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide
CID 159132695
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
CID 14988890
2-[(3R,4S)-1-acetyl-3-ethylpiperidin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 11913147

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 123460729) is 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is COC1C(CC(=O)NCCN2CCCC2)CCC2(CO2)C1C1(C)OC1CCC(C)C.
What is the InChIKey of 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is HMAAARVYPQYXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O4/c1-17(2)7-8-19-23(3,30-19)22-21(28-4)18(9-10-24(22)16-29-24)15-20(27)25-11-14-26-12-5-6-13-26/h17-19,21-22H,5-16H2,1-4H3,(H,25,27).
What are the key properties of 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 422.61 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-4-[2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 123460729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).