10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene

C25H26N8 — CID 153295770

About 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene

10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene (PubChem CID 153295770) has the molecular formula C25H26N8 and a molecular weight of 438.54 g/mol. Its IUPAC name is 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene.

Molecular Properties

• Compound Name: 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene
• PubChem CID: 153295770
• Molecular Formula: C25H26N8
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.23
• IUPAC Name: 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene
• SMILES: CN1CCCCN(C)c2ccnc3nc([nH]c23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1
• InChI: InChI=1S/C25H26N8/c1-32-9-3-4-10-33(2)21-7-8-27-24-23(21)28-25(29-24)22-19-12-17(5-6-20(19)30-31-22)18-11-16(15-32)13-26-14-18/h5-8,11-14H,3-4,9-10,15H2,1-2H3,(H,30,31)(H,27,28,29)
• InChIKey: ZCGPEIKFWVACGX-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene?

The IUPAC name of 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene (CID 153295770) is 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene.

What is the SMILES notation for 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene?

The canonical SMILES for 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene is CN1CCCCN(C)c2ccnc3nc([nH]c23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)C1.

What is the InChIKey of 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene?

The InChIKey is ZCGPEIKFWVACGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8/c1-32-9-3-4-10-33(2)21-7-8-27-24-23(21)28-25(29-24)22-19-12-17(5-6-20(19)30-31-22)18-11-16(15-32)13-26-14-18/h5-8,11-14H,3-4,9-10,15H2,1-2H3,(H,30,31)(H,27,28,29).

What are the key properties of 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene?

10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene has a molecular weight of 438.54 g/mol, XLogP of 4.22, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,15-dimethyl-3,6,10,15,19,26,27,31-octazahexacyclo[20.5.2.12,5.117,21.04,9.025,28]hentriaconta-1(27),2(31),4(9),5,7,17(30),18,20,22(29),23,25(28)-undecaene is sourced from PubChem (CID 153295770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).