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

C56H62N12 — CID 135401995

IUPAC5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCC1CCCN(c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(N6CCCC(C)C6)c52)-c2cccc(N5CCCC(C)C5)c2-4)c2cccc(N4CCCC(C)C4)c32)C1
InChIInChI=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)
InChIKeySWTOYEWKGNNYRV-UHFFFAOYSA-N
MW903.20 g/mol
LogP11.81
Rot. Bonds4

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

5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 135401995) has the molecular formula C56H62N12 and a molecular weight of 903.20 g/mol. Its IUPAC name is 5,14,23,32-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID135401995
Molecular FormulaC56H62N12
Molecular Weight903.20 g/mol
Exact Mass902.52
IUPAC Name5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCC1CCCN(c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(N6CCCC(C)C6)c52)-c2cccc(N5CCCC(C)C5)c2-4)c2cccc(N4CCCC(C)C4)c32)C1
InChIInChI=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)
InChIKeySWTOYEWKGNNYRV-UHFFFAOYSA-N
XLogP11.81
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.20
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5,14,23,32-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 135401995) is 5,14,23,32-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CC1CCCN(c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(N6CCCC(C)C6)c52)-c2cccc(N5CCCC(C)C5)c2-4)c2cccc(N4CCCC(C)C4)c32)C1.
What is the InChIKey of 5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is 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 5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
5,14,23,32-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 903.20 g/mol, XLogP of 11.81, 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-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 135401995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).