(2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one

C36H48Cl4N6O3 — CID 142781479

IUPAC(2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C([C@@H](Cc1ccc(Cl)c(Cl)c1)O[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C36H48Cl4N6O3/c37-29-3-1-25(21-31(29)39)23-33(35(47)45-13-5-27(6-14-45)43-17-9-41-10-18-43)49-34(24-26-2-4-30(38)32(40)22-26)36(48)46-15-7-28(8-16-46)44-19-11-42-12-20-44/h1-4,21-22,27-28,33-34,41-42H,5-20,23-24H2/t33-,34-/m1/s1
InChIKeyQRUKXHLQCYLXOR-KKLWWLSJSA-N
MW754.63 g/mol
LogP4.63
Rot. Bonds10

About (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one

(2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 142781479) has the molecular formula C36H48Cl4N6O3 and a molecular weight of 754.63 g/mol. Its IUPAC name is (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID142781479
Molecular FormulaC36H48Cl4N6O3
Molecular Weight754.63 g/mol
Exact Mass752.25
IUPAC Name(2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C([C@@H](Cc1ccc(Cl)c(Cl)c1)O[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C36H48Cl4N6O3/c37-29-3-1-25(21-31(29)39)23-33(35(47)45-13-5-27(6-14-45)43-17-9-41-10-18-43)49-34(24-26-2-4-30(38)32(40)22-26)36(48)46-15-7-28(8-16-46)44-19-11-42-12-20-44/h1-4,21-22,27-28,33-34,41-42H,5-20,23-24H2/t33-,34-/m1/s1
InChIKeyQRUKXHLQCYLXOR-KKLWWLSJSA-N
XLogP4.63
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
[3-(3,4-dichlorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
CID 67301369
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814490
[(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 70850676
[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxido-2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-2-ium-3-yl)piperidine-1-carboxylate
CID 87347245
[(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 70993023
[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] acetate
CID 143112318
(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one
CID 123786202
2-[4-[4-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(carboxymethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]acetic acid
CID 142779246
4-(3,4-dichlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83931253
3-(2-chlorophenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997146
2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120994474

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one (CID 142781479) is (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one is O=C([C@@H](Cc1ccc(Cl)c(Cl)c1)O[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCNCC2)CC1.
What is the InChIKey of (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is QRUKXHLQCYLXOR-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H48Cl4N6O3/c37-29-3-1-25(21-31(29)39)23-33(35(47)45-13-5-27(6-14-45)43-17-9-41-10-18-43)49-34(24-26-2-4-30(38)32(40)22-26)36(48)46-15-7-28(8-16-46)44-19-11-42-12-20-44/h1-4,21-22,27-28,33-34,41-42H,5-20,23-24H2/t33-,34-/m1/s1.
What are the key properties of (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one?
(2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 754.63 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 142781479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).