methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate

C33H41N3O5 — CID 123192640

IUPACmethyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(C3)C(C5)C4)CC2)cc1
InChIInChI=1S/C33H41N3O5/c1-40-32(39)25-8-6-23(7-9-25)22-41-29-5-3-2-4-26(29)21-35-10-12-36(13-11-35)31(38)20-34-30(37)19-33-16-24-14-27(17-33)28(15-24)18-33/h2-9,24,27-28H,10-22H2,1H3,(H,34,37)
InChIKeyJZCZFQMVNNEXMT-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.03
Rot. Bonds10

About methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate (PubChem CID 123192640) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
PubChem CID123192640
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Namemethyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(C3)C(C5)C4)CC2)cc1
InChIInChI=1S/C33H41N3O5/c1-40-32(39)25-8-6-23(7-9-25)22-41-29-5-3-2-4-26(29)21-35-10-12-36(13-11-35)31(38)20-34-30(37)19-33-16-24-14-27(17-33)28(15-24)18-33/h2-9,24,27-28H,10-22H2,1H3,(H,34,37)
InChIKeyJZCZFQMVNNEXMT-UHFFFAOYSA-N
XLogP4.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 71262836
methyl 4-[[2-[[4-[4-oxo-4-(3-phenyl-1-adamantyl)butanoyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
CID 161413687
2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide;1-(1-adamantyl)-4-[4-(1-phenylprop-2-enyl)piperazin-1-yl]butane-1,4-dione;methane
CID 159466670
N-[2-[4-[(5-bromo-2-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide
CID 157210502
methyl 3-[[4-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
CID 144527603
methyl 4-[[2-[phenyl-[4-[2-(tetracyclo[3.3.1.03,9.07,9]nonane-1-carbonylamino)acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
CID 123968812
(2-ethoxyphenyl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755551
2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 167802504
2-(1-adamantyl)-N-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]acetamide
CID 27800102
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55355829
methyl 4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzoate
CID 153322681
N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide
CID 163889427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate (CID 123192640) is methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(C3)C(C5)C4)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
The InChIKey is JZCZFQMVNNEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-40-32(39)25-8-6-23(7-9-25)22-41-29-5-3-2-4-26(29)21-35-10-12-36(13-11-35)31(38)20-34-30(37)19-33-16-24-14-27(17-33)28(15-24)18-33/h2-9,24,27-28H,10-22H2,1H3,(H,34,37).
What are the key properties of methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate has a molecular weight of 559.71 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-[2-[[2-(1-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 123192640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).