2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate

C51H66N4O13 — CID 121481195

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCN1CCN(c2ccc(C(=O)c3ccc(N4CCN(CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C51H66N4O13/c1-7-43(56)63-33-50(11-5,34-64-44(57)8-2)37-67-47(60)21-23-52-25-29-54(30-26-52)41-17-13-39(14-18-41)49(62)40-15-19-42(20-16-40)55-31-27-53(28-32-55)24-22-48(61)68-38-51(12-6,35-65-45(58)9-3)36-66-46(59)10-4/h7-10,13-20H,1-4,11-12,21-38H2,5-6H3
InChIKeyCBJMPSOJRWRFCY-UHFFFAOYSA-N
MW943.10 g/mol
LogP4.74
Rot. Bonds28

About 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate

2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate (PubChem CID 121481195) has the molecular formula C51H66N4O13 and a molecular weight of 943.10 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate
PubChem CID121481195
Molecular FormulaC51H66N4O13
Molecular Weight943.10 g/mol
Exact Mass942.46
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCN1CCN(c2ccc(C(=O)c3ccc(N4CCN(CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C51H66N4O13/c1-7-43(56)63-33-50(11-5,34-64-44(57)8-2)37-67-47(60)21-23-52-25-29-54(30-26-52)41-17-13-39(14-18-41)49(62)40-15-19-42(20-16-40)55-31-27-53(28-32-55)24-22-48(61)68-38-51(12-6,35-65-45(58)9-3)36-66-46(59)10-4/h7-10,13-20H,1-4,11-12,21-38H2,5-6H3
InChIKeyCBJMPSOJRWRFCY-UHFFFAOYSA-N
XLogP4.74
TPSA187.83 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.10
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate
CID 88850604
2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;methane;4-prop-2-enoyloxybutyl 3-[4-[4-[2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-[4-[4-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]piperazin-1-yl]benzoyl]butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]butanoyl]phenyl]piperazin-1-yl]propanoate;4-prop-2-enoyloxybutyl prop-2-enoate
CID 158913518
2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
CID 58526074
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
CID 102107249
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
1-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazine;3-[4-[4-(4-tert-butylcyclohexyl)oxyphenyl]piperazin-1-yl]propanoic acid;ethyl prop-2-enoate
CID 159115479
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate (CID 121481195) is 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCN1CCN(c2ccc(C(=O)c3ccc(N4CCN(CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CC4)cc3)cc2)CC1.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate?
The InChIKey is CBJMPSOJRWRFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N4O13/c1-7-43(56)63-33-50(11-5,34-64-44(57)8-2)37-67-47(60)21-23-52-25-29-54(30-26-52)41-17-13-39(14-18-41)49(62)40-15-19-42(20-16-40)55-31-27-53(28-32-55)24-22-48(61)68-38-51(12-6,35-65-45(58)9-3)36-66-46(59)10-4/h7-10,13-20H,1-4,11-12,21-38H2,5-6H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate?
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate has a molecular weight of 943.10 g/mol, XLogP of 4.74, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 121481195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).