1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate

C30H43N3O9 — CID 18408858

IUPAC1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate
SMILESCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1
InChIInChI=1S/C30H43N3O9/c1-5-6-7-21(2)40-29(37)20-39-26-10-8-24(9-11-26)27(35)18-33-17-16-32(19-28(33)36)25-12-14-31(15-13-25)30(38)42-23(4)41-22(3)34/h8-11,21,23,25H,5-7,12-20H2,1-4H3
InChIKeyXSMJHHOFLALTMC-UHFFFAOYSA-N
MW589.69 g/mol
LogP3.02
Rot. Bonds13

About 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate

1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 18408858) has the molecular formula C30H43N3O9 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate
PubChem CID18408858
Molecular FormulaC30H43N3O9
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC Name1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate
SMILESCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1
InChIInChI=1S/C30H43N3O9/c1-5-6-7-21(2)40-29(37)20-39-26-10-8-24(9-11-26)27(35)18-33-17-16-32(19-28(33)36)25-12-14-31(15-13-25)30(38)42-23(4)41-22(3)34/h8-11,21,23,25H,5-7,12-20H2,1-4H3
InChIKeyXSMJHHOFLALTMC-UHFFFAOYSA-N
XLogP3.02
TPSA131.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate
CID 70203770
2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride
CID 18408910
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
propan-2-yl 2-[4-[2-[6-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11306772
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 55417151
1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-ethylimidazolidin-2-one
CID 50789347
methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87323388
heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate
CID 134427995
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
hexan-2-yl acetate;methane
CID 159910641
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119520572

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate (CID 18408858) is 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate is CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1.
What is the InChIKey of 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is XSMJHHOFLALTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O9/c1-5-6-7-21(2)40-29(37)20-39-26-10-8-24(9-11-26)27(35)18-33-17-16-32(19-28(33)36)25-12-14-31(15-13-25)30(38)42-23(4)41-22(3)34/h8-11,21,23,25H,5-7,12-20H2,1-4H3.
What are the key properties of 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate?
1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 3.02, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18408858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).