ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate

C24H33N3O6 — CID 46027631

IUPACethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1
InChIInChI=1S/C24H33N3O6/c1-2-31-22(29)10-9-21(28)26-11-13-27(14-12-26)23(17-5-3-4-6-17)24(30)25-18-7-8-19-20(15-18)33-16-32-19/h7-8,15,17,23H,2-6,9-14,16H2,1H3,(H,25,30)
InChIKeyDSYZVQWDWHYXRJ-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.40
Rot. Bonds8

About ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 46027631) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID46027631
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nameethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1
InChIInChI=1S/C24H33N3O6/c1-2-31-22(29)10-9-21(28)26-11-13-27(14-12-26)23(17-5-3-4-6-17)24(30)25-18-7-8-19-20(15-18)33-16-32-19/h7-8,15,17,23H,2-6,9-14,16H2,1H3,(H,25,30)
InChIKeyDSYZVQWDWHYXRJ-UHFFFAOYSA-N
XLogP2.40
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate
CID 46153431
ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
CID 93221962
(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 93222100
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93222108
N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 46027619
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93222109
(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 93222111
N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]acetamide
CID 46027634
ethyl 4-[4-[1-cyclopentyl-2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 42842419
ethyl 4-[4-[(1S)-1-cyclopentyl-2-oxo-2-(2-phenylethylamino)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 93209412
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-butan-2-yl-2-cyclopentylacetamide
CID 42842485
(2R)-2-cyclopentyl-2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 93221771

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate (CID 46027631) is ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is DSYZVQWDWHYXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-2-31-22(29)10-9-21(28)26-11-13-27(14-12-26)23(17-5-3-4-6-17)24(30)25-18-7-8-19-20(15-18)33-16-32-19/h7-8,15,17,23H,2-6,9-14,16H2,1H3,(H,25,30).
What are the key properties of ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 459.54 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 46027631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).