8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene

C56H62N12 — CID 165350780

About 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene

8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene (PubChem CID 165350780) has the molecular formula C56H62N12 and a molecular weight of 903.20 g/mol. Its IUPAC name is 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
• PubChem CID: 165350780
• Molecular Formula: C56H62N12
• Molecular Weight: 903.20 g/mol
• Exact Mass: 902.52
• IUPAC Name: 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
• SMILES: CC1CCCN(c2cccc3c2-c2nc4nc(nc5[nH]c([nH]c6nc(nc-3n2)-c2c-6cccc2N2CCCC(C)C2)c2c(N3CCCC(C)C3)cccc52)-c2c-4cccc2N2CCCC(C)C2)C1
• InChI: InChI=1S/C56H62N12/c1-33-13-9-25-65(29-33)41-21-5-17-37-45(41)53-57-49(37)62-54-47-39(19-7-23-43(47)67-27-11-15-35(3)31-67)51(59-54)64-56-48-40(20-8-24-44(48)68-28-12-16-36(4)32-68)52(60-56)63-55-46-38(50(58-55)61-53)18-6-22-42(46)66-26-10-14-34(2)30-66/h5-8,17-24,33-36H,9-16,25-32H2,1-4H3,(H2,57,58,59,60,61,62,63,64)
• InChIKey: SWTOYEWKGNNYRV-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.20
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene (CID 165350780) is 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene is CC1CCCN(c2cccc3c2-c2nc4nc(nc5[nH]c([nH]c6nc(nc-3n2)-c2c-6cccc2N2CCCC(C)C2)c2c(N3CCCC(C)C3)cccc52)-c2c-4cccc2N2CCCC(C)C2)C1.

What is the InChIKey of 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene?

The InChIKey is SWTOYEWKGNNYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N12/c1-33-13-9-25-65(29-33)41-21-5-17-37-45(41)53-57-49(37)62-54-47-39(19-7-23-43(47)67-27-11-15-35(3)31-67)51(59-54)64-56-48-40(20-8-24-44(48)68-28-12-16-36(4)32-68)52(60-56)63-55-46-38(50(58-55)61-53)18-6-22-42(46)66-26-10-14-34(2)30-66/h5-8,17-24,33-36H,9-16,25-32H2,1-4H3,(H2,57,58,59,60,61,62,63,64).

What are the key properties of 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene?

8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene has a molecular weight of 903.20 g/mol, XLogP of 11.72, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8,17,26,35-tetrakis(3-methylpiperidin-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 165350780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).