5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C52H92N12 — CID 90950718

IUPAC5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCCCC4)C4C6CCCC4N4CCCCC4)C4C5CCCC4N4CCCCC4)C32)CC1
InChIInChI=1S/C52H92N12/c1-5-25-61(26-6-1)37-21-13-17-33-41(37)49-53-45(33)58-50-43-35(19-15-23-39(43)63-29-9-3-10-30-63)47(55-50)60-52-44-36(20-16-24-40(44)64-31-11-4-12-32-64)48(56-52)59-51-42-34(46(54-51)57-49)18-14-22-38(42)62-27-7-2-8-28-62/h33-60H,1-32H2
InChIKeyWRQGJXUSRYXIPL-UHFFFAOYSA-N
MW885.39 g/mol
LogP4.46
Rot. Bonds4

About 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 90950718) has the molecular formula C52H92N12 and a molecular weight of 885.39 g/mol. Its IUPAC name is 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID90950718
Molecular FormulaC52H92N12
Molecular Weight885.39 g/mol
Exact Mass884.76
IUPAC Name5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCCCC4)C4C6CCCC4N4CCCCC4)C4C5CCCC4N4CCCCC4)C32)CC1
InChIInChI=1S/C52H92N12/c1-5-25-61(26-6-1)37-21-13-17-33-41(37)49-53-45(33)58-50-43-35(19-15-23-39(43)63-29-9-3-10-30-63)47(55-50)60-52-44-36(20-16-24-40(44)64-31-11-4-12-32-64)48(56-52)59-51-42-34(46(54-51)57-49)18-14-22-38(42)62-27-7-2-8-28-62/h33-60H,1-32H2
InChIKeyWRQGJXUSRYXIPL-UHFFFAOYSA-N
XLogP4.46
TPSA109.20 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.39
LogP ≤ 54.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 90950718) is 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCCCC4)C4C6CCCC4N4CCCCC4)C4C5CCCC4N4CCCCC4)C32)CC1.
What is the InChIKey of 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is WRQGJXUSRYXIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H92N12/c1-5-25-61(26-6-1)37-21-13-17-33-41(37)49-53-45(33)58-50-43-35(19-15-23-39(43)63-29-9-3-10-30-63)47(55-50)60-52-44-36(20-16-24-40(44)64-31-11-4-12-32-64)48(56-52)59-51-42-34(46(54-51)57-49)18-14-22-38(42)62-27-7-2-8-28-62/h33-60H,1-32H2.
What are the key properties of 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 885.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 90950718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).