acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol

C83H122Cl3N15O7 — CID 158148308

About acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol

acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 158148308) has the molecular formula C83H122Cl3N15O7 and a molecular weight of 1548.35 g/mol. Its IUPAC name is acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol
• PubChem CID: 158148308
• Molecular Formula: C83H122Cl3N15O7
• Molecular Weight: 1548.35 g/mol
• Exact Mass: 1545.87
• IUPAC Name: acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol
• SMILES: CC#N.CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCC(O)C2)C1.CC(=O)N1CCNC(CN2CCC(O)C2)C1.ClCC1CN(Cc2ccccc2)CCN1Cc1ccccc1.O[C@@H]1CCN(CC2CN(Cc3ccccc3)CCN2Cc2ccccc2)C1.O[C@@H]1CCN(CC2CNCCN2)C1
• InChI: InChI=1S/C23H31N3O.C19H25Cl2N3O3.C19H23ClN2.C11H21N3O2.C9H19N3O.C2H3N/c27-23-11-12-24(19-23)17-22-18-25(15-20-7-3-1-4-8-20)13-14-26(22)16-21-9-5-2-6-10-21;1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14;20-13-19-16-21(14-17-7-3-1-4-8-17)11-12-22(19)15-18-9-5-2-6-10-18;1-9(15)14-5-3-12-10(7-14)6-13-4-2-11(16)8-13;13-9-1-4-12(7-9)6-8-5-10-2-3-11-8;1-2-3/h1-10,22-23,27H,11-19H2;2-3,8,15-16,26H,4-7,9-12H2,1H3;1-10,19H,11-16H2;10-12,16H,2-8H2,1H3;8-11,13H,1-7H2;1H3/t22?,23-;;;;8?,9-;/m1...1./s1
• InChIKey: FUUBZXPVVVSJCQ-BZGHEMOJSA-N
• XLogP: 5.73
• TPSA: 227.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1548.35
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol?

The IUPAC name of acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol (CID 158148308) is acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol.

What is the SMILES notation for acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol?

The canonical SMILES for acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol is CC#N.CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCC(O)C2)C1.CC(=O)N1CCNC(CN2CCC(O)C2)C1.ClCC1CN(Cc2ccccc2)CCN1Cc1ccccc1.O[C@@H]1CCN(CC2CN(Cc3ccccc3)CCN2Cc2ccccc2)C1.O[C@@H]1CCN(CC2CNCCN2)C1.

What is the InChIKey of acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol?

The InChIKey is FUUBZXPVVVSJCQ-BZGHEMOJSA-N. The full InChI is InChI=1S/C23H31N3O.C19H25Cl2N3O3.C19H23ClN2.C11H21N3O2.C9H19N3O.C2H3N/c27-23-11-12-24(19-23)17-22-18-25(15-20-7-3-1-4-8-20)13-14-26(22)16-21-9-5-2-6-10-21;1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14;20-13-19-16-21(14-17-7-3-1-4-8-17)11-12-22(19)15-18-9-5-2-6-10-18;1-9(15)14-5-3-12-10(7-14)6-13-4-2-11(16)8-13;13-9-1-4-12(7-9)6-8-5-10-2-3-11-8;1-2-3/h1-10,22-23,27H,11-19H2;2-3,8,15-16,26H,4-7,9-12H2,1H3;1-10,19H,11-16H2;10-12,16H,2-8H2,1H3;8-11,13H,1-7H2;1H3/t22?,23-;;;;8?,9-;/m1...1./s1.

What are the key properties of acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol?

acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 1548.35 g/mol, XLogP of 5.73, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1,4-dibenzyl-2-(chloromethyl)piperazine;(3R)-1-[(1,4-dibenzylpiperazin-2-yl)methyl]pyrrolidin-3-ol;1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]ethanone;(3R)-1-(piperazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 158148308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).