5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane

C38H75N8+ — CID 163629265

IUPAC5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane
SMILESCCN1CCN(CC2CCN(CCCN3CCN(CC4CC[NH2+]CC4)CC3)CC23CN(CCC2CCN(C)CC2)CCC3C)CC1
InChIInChI=1S/C38H74N8/c1-4-41-22-26-44(27-23-41)31-37-12-21-45(16-5-15-42-24-28-43(29-25-42)30-36-6-13-39-14-7-36)32-38(37)33-46(19-8-34(38)2)20-11-35-9-17-40(3)18-10-35/h34-37,39H,4-33H2,1-3H3/p+1
InChIKeyHUQVGPHULLXMAR-UHFFFAOYSA-O
MW644.07 g/mol
LogP1.99
Rot. Bonds12

About 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane

5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane (PubChem CID 163629265) has the molecular formula C38H75N8+ and a molecular weight of 644.07 g/mol. Its IUPAC name is 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane
PubChem CID163629265
Molecular FormulaC38H75N8+
Molecular Weight644.07 g/mol
Exact Mass643.61
IUPAC Name5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane
SMILESCCN1CCN(CC2CCN(CCCN3CCN(CC4CC[NH2+]CC4)CC3)CC23CN(CCC2CCN(C)CC2)CCC3C)CC1
InChIInChI=1S/C38H74N8/c1-4-41-22-26-44(27-23-41)31-37-12-21-45(16-5-15-42-24-28-43(29-25-42)30-36-6-13-39-14-7-36)32-38(37)33-46(19-8-34(38)2)20-11-35-9-17-40(3)18-10-35/h34-37,39H,4-33H2,1-3H3/p+1
InChIKeyHUQVGPHULLXMAR-UHFFFAOYSA-O
XLogP1.99
TPSA39.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.07
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-[(1-ethylpiperidin-4-yl)methyl]-4-methylpiperazine
CID 163403762
1-[(1-methylpiperidin-4-yl)methyl]-4-pentylpiperazine
CID 171070413
1-ethyl-4-[2-(1-methylpyrrolidin-3-yl)ethyl]piperazine
CID 156559020
7-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,7-diazaspiro[3.5]nonane
CID 171641209
1-(2-cyclopropylethyl)-4-ethylpiperazine
CID 171795940
1-methyl-4-[2-(1-methylpiperidin-4-yl)ethyl]piperazine
CID 21129707
1-[(3,3-difluoro-1-methylpiperidin-4-yl)methyl]-4-ethylpiperazine;ethane
CID 170629245
1-[(1-methylazetidin-3-yl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 169319865
2-methyl-7-[2-(1-methylpiperidin-4-yl)ethyl]-2,7-diazaspiro[3.5]nonane
CID 169319615
2,3a,6a-trimethyl-5-(piperidin-1-ium-4-ylmethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 162741740
1-ethyl-4-[[4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine
CID 171641415
methane;1-methyl-4-[(4-pent-4-enylpiperidin-1-yl)methyl]piperidine
CID 177223919

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane?
The IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane (CID 163629265) is 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane?
The canonical SMILES for 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane is CCN1CCN(CC2CCN(CCCN3CCN(CC4CC[NH2+]CC4)CC3)CC23CN(CCC2CCN(C)CC2)CCC3C)CC1.
What is the InChIKey of 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane?
The InChIKey is HUQVGPHULLXMAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H74N8/c1-4-41-22-26-44(27-23-41)31-37-12-21-45(16-5-15-42-24-28-43(29-25-42)30-36-6-13-39-14-7-36)32-38(37)33-46(19-8-34(38)2)20-11-35-9-17-40(3)18-10-35/h34-37,39H,4-33H2,1-3H3/p+1.
What are the key properties of 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane?
5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane has a molecular weight of 644.07 g/mol, XLogP of 1.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperazin-1-yl)methyl]-11-methyl-8-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-[4-(piperidin-1-ium-4-ylmethyl)piperazin-1-yl]propyl]-2,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 163629265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).