methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate

C43H46N6O4 — CID 166114821

IUPACmethyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(C(c2ccccc2)c2ccc(-c3ccc(C(c4ccccc4)N4CCN(C(=O)Cc5cnc[nH]5)CC4)cc3)cc2)CC1
InChIInChI=1S/C43H46N6O4/c1-53-41(52)29-40(51)47-22-26-49(27-23-47)43(35-10-6-3-7-11-35)37-18-14-33(15-19-37)32-12-16-36(17-13-32)42(34-8-4-2-5-9-34)48-24-20-46(21-25-48)39(50)28-38-30-44-31-45-38/h2-19,30-31,42-43H,20-29H2,1H3,(H,44,45)
InChIKeyAJDMMECRNFHLKW-UHFFFAOYSA-N
MW710.88 g/mol
LogP5.35
Rot. Bonds11

About methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate

methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 166114821) has the molecular formula C43H46N6O4 and a molecular weight of 710.88 g/mol. Its IUPAC name is methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate
PubChem CID166114821
Molecular FormulaC43H46N6O4
Molecular Weight710.88 g/mol
Exact Mass710.36
IUPAC Namemethyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(C(c2ccccc2)c2ccc(-c3ccc(C(c4ccccc4)N4CCN(C(=O)Cc5cnc[nH]5)CC4)cc3)cc2)CC1
InChIInChI=1S/C43H46N6O4/c1-53-41(52)29-40(51)47-22-26-49(27-23-47)43(35-10-6-3-7-11-35)37-18-14-33(15-19-37)32-12-16-36(17-13-32)42(34-8-4-2-5-9-34)48-24-20-46(21-25-48)39(50)28-38-30-44-31-45-38/h2-19,30-31,42-43H,20-29H2,1H3,(H,44,45)
InChIKeyAJDMMECRNFHLKW-UHFFFAOYSA-N
XLogP5.35
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate with MolForge

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Related Compounds

1-(1H-imidazol-5-ylmethyl)-4-[(4-methylphenyl)-phenylmethyl]piperazine
CID 142143968
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080984
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate (CID 166114821) is methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCN(C(c2ccccc2)c2ccc(-c3ccc(C(c4ccccc4)N4CCN(C(=O)Cc5cnc[nH]5)CC4)cc3)cc2)CC1.
What is the InChIKey of methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate?
The InChIKey is AJDMMECRNFHLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N6O4/c1-53-41(52)29-40(51)47-22-26-49(27-23-47)43(35-10-6-3-7-11-35)37-18-14-33(15-19-37)32-12-16-36(17-13-32)42(34-8-4-2-5-9-34)48-24-20-46(21-25-48)39(50)28-38-30-44-31-45-38/h2-19,30-31,42-43H,20-29H2,1H3,(H,44,45).
What are the key properties of methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate?
methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 710.88 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[4-[[4-[2-(1H-imidazol-5-yl)acetyl]piperazin-1-yl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 166114821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).