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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C52H54N12 — CID 135975788

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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESc1cc2c(c(N3CCCCC3)c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(N5CCCCC5)c41)-c1cccc(N4CCCCC4)c1-3)c1cccc(N3CCCCC3)c21
InChIInChI=1S/C52H54N12/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/h13-24H,1-12,25-32H2,(H2,53,54,55,56,57,58,59,60)
InChIKeyRYJDVSLALPTVDX-UHFFFAOYSA-N
MW847.09 g/mol
LogP10.83
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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 135975788) has the molecular formula C52H54N12 and a molecular weight of 847.09 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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID135975788
Molecular FormulaC52H54N12
Molecular Weight847.09 g/mol
Exact Mass846.46
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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESc1cc2c(c(N3CCCCC3)c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(N5CCCCC5)c41)-c1cccc(N4CCCCC4)c1-3)c1cccc(N3CCCCC3)c21
InChIInChI=1S/C52H54N12/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/h13-24H,1-12,25-32H2,(H2,53,54,55,56,57,58,59,60)
InChIKeyRYJDVSLALPTVDX-UHFFFAOYSA-N
XLogP10.83
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.09
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene 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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 135975788) 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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is c1cc2c(c(N3CCCCC3)c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(N5CCCCC5)c41)-c1cccc(N4CCCCC4)c1-3)c1cccc(N3CCCCC3)c21.
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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is RYJDVSLALPTVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N12/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/h13-24H,1-12,25-32H2,(H2,53,54,55,56,57,58,59,60).
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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 847.09 g/mol, XLogP of 10.83, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 135975788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).