[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

C36H31ClF9N7O5 — CID 157398422

About [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 157398422) has the molecular formula C36H31ClF9N7O5 and a molecular weight of 848.12 g/mol. Its IUPAC name is [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157398422
• Molecular Formula: C36H31ClF9N7O5
• Molecular Weight: 848.12 g/mol
• Exact Mass: 847.19
• IUPAC Name: [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• SMILES: O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(c1cccnc1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C30H30ClN7O2.C4F6O2.C2HF3O/c31-26-19-34-30-36-25-14-21(16-33-18-25)3-4-22-15-24(35-28(26)37-30)5-6-27(22)40-13-9-20-7-11-38(12-8-20)29(39)23-2-1-10-32-17-23;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h1-2,5-6,10,14-20H,3-4,7-9,11-13H2,(H2,34,35,36,37);;1H
• InChIKey: BMVXHWHVJIQBIK-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 156.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.12
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (CID 157398422) is [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(c1cccnc1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(F)(F)F.

What is the InChIKey of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is BMVXHWHVJIQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O2.C4F6O2.C2HF3O/c31-26-19-34-30-36-25-14-21(16-33-18-25)3-4-22-15-24(35-28(26)37-30)5-6-27(22)40-13-9-20-7-11-38(12-8-20)29(39)23-2-1-10-32-17-23;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h1-2,5-6,10,14-20H,3-4,7-9,11-13H2,(H2,34,35,36,37);;1H.

What are the key properties of [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 848.12 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157398422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).