methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate

C27H37N3O4 — CID 71262810

IUPACmethyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H37N3O4/c1-34-26(33)23-5-3-2-4-22(23)18-29-6-8-30(9-7-29)25(32)17-28-24(31)16-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-5,19-21H,6-18H2,1H3,(H,28,31)
InChIKeyGDHXGJKHYLXSLG-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.84
Rot. Bonds7

About methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate

methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate (PubChem CID 71262810) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
PubChem CID71262810
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Namemethyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H37N3O4/c1-34-26(33)23-5-3-2-4-22(23)18-29-6-8-30(9-7-29)25(32)17-28-24(31)16-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-5,19-21H,6-18H2,1H3,(H,28,31)
InChIKeyGDHXGJKHYLXSLG-UHFFFAOYSA-N
XLogP2.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate (CID 71262810) is methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is GDHXGJKHYLXSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-34-26(33)23-5-3-2-4-22(23)18-29-6-8-30(9-7-29)25(32)17-28-24(31)16-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-5,19-21H,6-18H2,1H3,(H,28,31).
What are the key properties of methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate?
methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 467.61 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 71262810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).