[1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride

C27H30Cl5N3O4 — CID 10122149

IUPAC[1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2OC(=O)Cc2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C27H29Cl4N3O4.ClH/c1-17(35)32-9-10-34(25(36)13-18-4-6-21(28)23(30)11-18)20(15-32)16-33-8-2-3-26(33)38-27(37)14-19-5-7-22(29)24(31)12-19;/h4-7,11-12,20,26H,2-3,8-10,13-16H2,1H3;1H
InChIKeyLDKUMPYJAALNCM-UHFFFAOYSA-N
MW637.82 g/mol
LogP5.53
Rot. Bonds7

About [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride

[1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride (PubChem CID 10122149) has the molecular formula C27H30Cl5N3O4 and a molecular weight of 637.82 g/mol. Its IUPAC name is [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride.

Molecular Properties

Compound Name[1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride
PubChem CID10122149
Molecular FormulaC27H30Cl5N3O4
Molecular Weight637.82 g/mol
Exact Mass635.07
IUPAC Name[1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2OC(=O)Cc2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C27H29Cl4N3O4.ClH/c1-17(35)32-9-10-34(25(36)13-18-4-6-21(28)23(30)11-18)20(15-32)16-33-8-2-3-26(33)38-27(37)14-19-5-7-22(29)24(31)12-19;/h4-7,11-12,20,26H,2-3,8-10,13-16H2,1H3;1H
InChIKeyLDKUMPYJAALNCM-UHFFFAOYSA-N
XLogP5.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride?
The IUPAC name of [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride (CID 10122149) is [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride.
What is the SMILES notation for [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride?
The canonical SMILES for [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride is CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2OC(=O)Cc2ccc(Cl)c(Cl)c2)C1.Cl.
What is the InChIKey of [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride?
The InChIKey is LDKUMPYJAALNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl4N3O4.ClH/c1-17(35)32-9-10-34(25(36)13-18-4-6-21(28)23(30)11-18)20(15-32)16-33-8-2-3-26(33)38-27(37)14-19-5-7-22(29)24(31)12-19;/h4-7,11-12,20,26H,2-3,8-10,13-16H2,1H3;1H.
What are the key properties of [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride?
[1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride has a molecular weight of 637.82 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride is sourced from PubChem (CID 10122149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).