10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol

C84H90N24O8 — CID 167652689

About 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol

10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol (PubChem CID 167652689) has the molecular formula C84H90N24O8 and a molecular weight of 1563.80 g/mol. Its IUPAC name is 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol
• PubChem CID: 167652689
• Molecular Formula: C84H90N24O8
• Molecular Weight: 1563.80 g/mol
• Exact Mass: 1562.74
• IUPAC Name: 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol
• SMILES: CCOCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1.CCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5nc6[nH]ncc6c45)cn2)C3)cn1
• InChI: InChI=1S/C29H32N8O3.C28H30N8O3.C27H28N8O2/c1-29(2,38)17-40-22-9-23(27-24-12-32-33-28(24)34-37(27)16-22)19-5-6-25(30-11-19)35-14-20-8-21(15-35)36(20)13-18-4-7-26(39-3)31-10-18;1-3-38-17-39-22-9-23(27-24-12-31-32-28(24)33-36(27)16-22)19-5-6-25(29-11-19)34-14-20-8-21(15-34)35(20)13-18-4-7-26(37-2)30-10-18;1-3-37-21-9-22(26-23-12-30-31-27(23)32-35(26)16-21)18-5-6-24(28-11-18)33-14-19-8-20(15-33)34(19)13-17-4-7-25(36-2)29-10-17/h4-7,9-12,16,20-21,38H,8,13-15,17H2,1-3H3,(H,33,34);4-7,9-12,16,20-21H,3,8,13-15,17H2,1-2H3,(H,32,33);4-7,9-12,16,19-20H,3,8,13-15H2,1-2H3,(H,31,32)
• InChIKey: QUNSTCBEZIFUEH-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 319.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.80
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol?

The IUPAC name of 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol (CID 167652689) is 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol.

What is the SMILES notation for 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol?

The canonical SMILES for 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol is CCOCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1.CCOc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1.COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5nc6[nH]ncc6c45)cn2)C3)cn1.

What is the InChIKey of 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol?

The InChIKey is QUNSTCBEZIFUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3.C28H30N8O3.C27H28N8O2/c1-29(2,38)17-40-22-9-23(27-24-12-32-33-28(24)34-37(27)16-22)19-5-6-25(30-11-19)35-14-20-8-21(15-35)36(20)13-18-4-7-26(39-3)31-10-18;1-3-38-17-39-22-9-23(27-24-12-31-32-28(24)33-36(27)16-22)19-5-6-25(29-11-19)34-14-20-8-21(15-34)35(20)13-18-4-7-26(37-2)30-10-18;1-3-37-21-9-22(26-23-12-30-31-27(23)32-35(26)16-21)18-5-6-24(28-11-18)33-14-19-8-20(15-33)34(19)13-17-4-7-25(36-2)29-10-17/h4-7,9-12,16,20-21,38H,8,13-15,17H2,1-3H3,(H,33,34);4-7,9-12,16,20-21H,3,8,13-15,17H2,1-2H3,(H,32,33);4-7,9-12,16,19-20H,3,8,13-15H2,1-2H3,(H,31,32).

What are the key properties of 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol?

10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol has a molecular weight of 1563.80 g/mol, XLogP of 10.34, 24 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(ethoxymethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;10-ethoxy-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;1-[[12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-10-yl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 167652689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).