2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide

C28H55N9O2 — CID 139475259

IUPAC2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide
SMILESCN1CCN(CCN2CCN(CC(=O)N(C)CN3CCN(CCN4CCC(CC(N)=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C28H55N9O2/c1-30-7-9-33(10-8-30)13-14-34-15-19-36(20-16-34)24-28(39)31(2)25-37-21-17-35(18-22-37)12-11-32-5-3-26(4-6-32)23-27(29)38/h26H,3-25H2,1-2H3,(H2,29,38)
InChIKeyOHIZXMAWSGUYTB-UHFFFAOYSA-N
MW549.81 g/mol
LogP-1.53
Rot. Bonds12

About 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide

2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide (PubChem CID 139475259) has the molecular formula C28H55N9O2 and a molecular weight of 549.81 g/mol. Its IUPAC name is 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide
PubChem CID139475259
Molecular FormulaC28H55N9O2
Molecular Weight549.81 g/mol
Exact Mass549.45
IUPAC Name2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide
SMILESCN1CCN(CCN2CCN(CC(=O)N(C)CN3CCN(CCN4CCC(CC(N)=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C28H55N9O2/c1-30-7-9-33(10-8-30)13-14-34-15-19-36(20-16-34)24-28(39)31(2)25-37-21-17-35(18-22-37)12-11-32-5-3-26(4-6-32)23-27(29)38/h26H,3-25H2,1-2H3,(H2,29,38)
InChIKeyOHIZXMAWSGUYTB-UHFFFAOYSA-N
XLogP-1.53
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.81
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide (CID 139475259) is 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide is CN1CCN(CCN2CCN(CC(=O)N(C)CN3CCN(CCN4CCC(CC(N)=O)CC4)CC3)CC2)CC1.
What is the InChIKey of 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide?
The InChIKey is OHIZXMAWSGUYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N9O2/c1-30-7-9-33(10-8-30)13-14-34-15-19-36(20-16-34)24-28(39)31(2)25-37-21-17-35(18-22-37)12-11-32-5-3-26(4-6-32)23-27(29)38/h26H,3-25H2,1-2H3,(H2,29,38).
What are the key properties of 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide?
2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide has a molecular weight of 549.81 g/mol, XLogP of -1.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[[methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetyl]amino]methyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 139475259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).