2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one

C92H131F2N11O11 — CID 160982348

IUPAC2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one
SMILESCC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)c(C)c2)CC1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C)C(=O)C2)cc1.C[C@@H]1CCCN1CCCOc1cccc(C(=O)CN2CCC(F)(F)CC2)c1.C[C@@H]1CCCN1CCCOc1cccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C27H35N3O3.C23H35N3O3.C21H30F2N2O2.C21H31N3O3/c1-22-8-6-13-29(22)14-7-19-33-25-12-5-11-24(20-25)26(31)21-28-15-17-30(18-16-28)27(32)23-9-3-2-4-10-23;1-18-16-21(22(28)17-24-11-13-26(14-12-24)20(3)27)7-8-23(18)29-15-5-10-25-9-4-6-19(25)2;1-17-5-3-10-25(17)11-4-14-27-19-7-2-6-18(15-19)20(26)16-24-12-8-21(22,23)9-13-24;1-17-5-3-10-24(17)11-4-14-27-19-8-6-18(7-9-19)20(25)15-23-13-12-22(2)21(26)16-23/h2-5,9-12,20,22H,6-8,13-19,21H2,1H3;7-8,16,19H,4-6,9-15,17H2,1-3H3;2,6-7,15,17H,3-5,8-14,16H2,1H3;6-9,17H,3-5,10-16H2,1-2H3/t22-;19-;2*17-/m1111/s1
InChIKeySZRIOXQZFQSQBX-OYNSVRPJSA-N
MW1605.12 g/mol
LogP11.93
Rot. Bonds33

About 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one

2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one (PubChem CID 160982348) has the molecular formula C92H131F2N11O11 and a molecular weight of 1605.12 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one
PubChem CID160982348
Molecular FormulaC92H131F2N11O11
Molecular Weight1605.12 g/mol
Exact Mass1604.00
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one
SMILESCC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)c(C)c2)CC1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C)C(=O)C2)cc1.C[C@@H]1CCCN1CCCOc1cccc(C(=O)CN2CCC(F)(F)CC2)c1.C[C@@H]1CCCN1CCCOc1cccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C27H35N3O3.C23H35N3O3.C21H30F2N2O2.C21H31N3O3/c1-22-8-6-13-29(22)14-7-19-33-25-12-5-11-24(20-25)26(31)21-28-15-17-30(18-16-28)27(32)23-9-3-2-4-10-23;1-18-16-21(22(28)17-24-11-13-26(14-12-24)20(3)27)7-8-23(18)29-15-5-10-25-9-4-6-19(25)2;1-17-5-3-10-25(17)11-4-14-27-19-7-2-6-18(15-19)20(26)16-24-12-8-21(22,23)9-13-24;1-17-5-3-10-24(17)11-4-14-27-19-8-6-18(7-9-19)20(25)15-23-13-12-22(2)21(26)16-23/h2-5,9-12,20,22H,6-8,13-19,21H2,1H3;7-8,16,19H,4-6,9-15,17H2,1-3H3;2,6-7,15,17H,3-5,8-14,16H2,1H3;6-9,17H,3-5,10-16H2,1-2H3/t22-;19-;2*17-/m1111/s1
InChIKeySZRIOXQZFQSQBX-OYNSVRPJSA-N
XLogP11.93
TPSA192.05 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.12
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one (CID 160982348) is 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one is CC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)c(C)c2)CC1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C)C(=O)C2)cc1.C[C@@H]1CCCN1CCCOc1cccc(C(=O)CN2CCC(F)(F)CC2)c1.C[C@@H]1CCCN1CCCOc1cccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one?
The InChIKey is SZRIOXQZFQSQBX-OYNSVRPJSA-N. The full InChI is InChI=1S/C27H35N3O3.C23H35N3O3.C21H30F2N2O2.C21H31N3O3/c1-22-8-6-13-29(22)14-7-19-33-25-12-5-11-24(20-25)26(31)21-28-15-17-30(18-16-28)27(32)23-9-3-2-4-10-23;1-18-16-21(22(28)17-24-11-13-26(14-12-24)20(3)27)7-8-23(18)29-15-5-10-25-9-4-6-19(25)2;1-17-5-3-10-25(17)11-4-14-27-19-7-2-6-18(15-19)20(26)16-24-12-8-21(22,23)9-13-24;1-17-5-3-10-24(17)11-4-14-27-19-8-6-18(7-9-19)20(25)15-23-13-12-22(2)21(26)16-23/h2-5,9-12,20,22H,6-8,13-19,21H2,1H3;7-8,16,19H,4-6,9-15,17H2,1-3H3;2,6-7,15,17H,3-5,8-14,16H2,1H3;6-9,17H,3-5,10-16H2,1-2H3/t22-;19-;2*17-/m1111/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one?
2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one has a molecular weight of 1605.12 g/mol, XLogP of 11.93, 33 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[3-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4-benzoylpiperazin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;2-(4,4-difluoropiperidin-1-yl)-1-[3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-methyl-4-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 160982348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).