methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate

C28H31Cl4N3O5 — CID 10211860

IUPACmethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(COC(=O)Cc2ccc(Cl)c(Cl)c2CN2CCCC2)C1
InChIInChI=1S/C28H31Cl4N3O5/c1-39-28(38)34-10-11-35(25(36)13-18-4-6-22(29)24(31)12-18)20(15-34)17-40-26(37)14-19-5-7-23(30)27(32)21(19)16-33-8-2-3-9-33/h4-7,12,20H,2-3,8-11,13-17H2,1H3
InChIKeyODEOSWPUAUANOV-UHFFFAOYSA-N
MW631.38 g/mol
LogP5.50
Rot. Bonds8

About methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate

methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate (PubChem CID 10211860) has the molecular formula C28H31Cl4N3O5 and a molecular weight of 631.38 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate
PubChem CID10211860
Molecular FormulaC28H31Cl4N3O5
Molecular Weight631.38 g/mol
Exact Mass629.10
IUPAC Namemethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(COC(=O)Cc2ccc(Cl)c(Cl)c2CN2CCCC2)C1
InChIInChI=1S/C28H31Cl4N3O5/c1-39-28(38)34-10-11-35(25(36)13-18-4-6-22(29)24(31)12-18)20(15-34)17-40-26(37)14-19-5-7-23(30)27(32)21(19)16-33-8-2-3-9-33/h4-7,12,20H,2-3,8-11,13-17H2,1H3
InChIKeyODEOSWPUAUANOV-UHFFFAOYSA-N
XLogP5.50
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.38
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 162111340
but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 70362034
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
CID 19898853
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid
CID 21336843
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate (CID 10211860) is methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(COC(=O)Cc2ccc(Cl)c(Cl)c2CN2CCCC2)C1.
What is the InChIKey of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate?
The InChIKey is ODEOSWPUAUANOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl4N3O5/c1-39-28(38)34-10-11-35(25(36)13-18-4-6-22(29)24(31)12-18)20(15-34)17-40-26(37)14-19-5-7-23(30)27(32)21(19)16-33-8-2-3-9-33/h4-7,12,20H,2-3,8-11,13-17H2,1H3.
What are the key properties of methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate?
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate has a molecular weight of 631.38 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-[[2-[3,4-dichloro-2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]oxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 10211860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).