ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane

C44H65N5O5 — CID 143991170

IUPACethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane
SMILESCC.CC/C=C(/C1CC(=O)N(c2ccc(C#CC3NC(=O)NC3=O)cc2)C1)N1CCN(CC)CC1.CCC.CCC(C)Cc1ccc(OC)cc1C(C)=O
InChIInChI=1S/C25H31N5O3.C14H20O2.C3H8.C2H6/c1-3-5-22(29-14-12-28(4-2)13-15-29)19-16-23(31)30(17-19)20-9-6-18(7-10-20)8-11-21-24(32)27-25(33)26-21;1-5-10(2)8-12-6-7-13(16-4)9-14(12)11(3)15;1-3-2;1-2/h5-7,9-10,19,21H,3-4,12-17H2,1-2H3,(H2,26,27,32,33);6-7,9-10H,5,8H2,1-4H3;3H2,1-2H3;1-2H3/b22-5-;;;
InChIKeyQYHHCGOFXBCMCM-VCZJHCLOSA-N
MW744.03 g/mol
LogP7.46
Rot. Bonds10

About ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane

ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane (PubChem CID 143991170) has the molecular formula C44H65N5O5 and a molecular weight of 744.03 g/mol. Its IUPAC name is ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane.

Molecular Properties

Compound Nameethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane
PubChem CID143991170
Molecular FormulaC44H65N5O5
Molecular Weight744.03 g/mol
Exact Mass743.50
IUPAC Nameethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane
SMILESCC.CC/C=C(/C1CC(=O)N(c2ccc(C#CC3NC(=O)NC3=O)cc2)C1)N1CCN(CC)CC1.CCC.CCC(C)Cc1ccc(OC)cc1C(C)=O
InChIInChI=1S/C25H31N5O3.C14H20O2.C3H8.C2H6/c1-3-5-22(29-14-12-28(4-2)13-15-29)19-16-23(31)30(17-19)20-9-6-18(7-10-20)8-11-21-24(32)27-25(33)26-21;1-5-10(2)8-12-6-7-13(16-4)9-14(12)11(3)15;1-3-2;1-2/h5-7,9-10,19,21H,3-4,12-17H2,1-2H3,(H2,26,27,32,33);6-7,9-10H,5,8H2,1-4H3;3H2,1-2H3;1-2H3/b22-5-;;;
InChIKeyQYHHCGOFXBCMCM-VCZJHCLOSA-N
XLogP7.46
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.03
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane with MolForge

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Related Compounds

(3S)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673163
2-[4-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 42949145
N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4910901
1-(4-methoxyphenyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 55567255
[(1S)-1-cyclopropylethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 95173629
(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29134485
N-[4-[4-(4-ethylpiperazine-1-carbonyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 17120155
ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate
CID 29127383
N-[(4-cyanophenyl)methyl]-1-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134004309
5-[2-[4-(1-hydroxypropan-2-yl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 143991186
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211

Frequently Asked Questions

What is the IUPAC name of ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane?
The IUPAC name of ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane (CID 143991170) is ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane.
What is the SMILES notation for ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane?
The canonical SMILES for ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane is CC.CC/C=C(/C1CC(=O)N(c2ccc(C#CC3NC(=O)NC3=O)cc2)C1)N1CCN(CC)CC1.CCC.CCC(C)Cc1ccc(OC)cc1C(C)=O.
What is the InChIKey of ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane?
The InChIKey is QYHHCGOFXBCMCM-VCZJHCLOSA-N. The full InChI is InChI=1S/C25H31N5O3.C14H20O2.C3H8.C2H6/c1-3-5-22(29-14-12-28(4-2)13-15-29)19-16-23(31)30(17-19)20-9-6-18(7-10-20)8-11-21-24(32)27-25(33)26-21;1-5-10(2)8-12-6-7-13(16-4)9-14(12)11(3)15;1-3-2;1-2/h5-7,9-10,19,21H,3-4,12-17H2,1-2H3,(H2,26,27,32,33);6-7,9-10H,5,8H2,1-4H3;3H2,1-2H3;1-2H3/b22-5-;;;.
What are the key properties of ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane?
ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane has a molecular weight of 744.03 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane is sourced from PubChem (CID 143991170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).