[4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

C35H32ClF9N8O5 — CID 158776105

About [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

[4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 158776105) has the molecular formula C35H32ClF9N8O5 and a molecular weight of 851.13 g/mol. Its IUPAC name is [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158776105
• Molecular Formula: C35H32ClF9N8O5
• Molecular Weight: 851.13 g/mol
• Exact Mass: 850.20
• IUPAC Name: [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• SMILES: CN(Cc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)CC1CCN(C(=O)c2ccno2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C29H31ClN8O2.C4F6O2.C2HF3O/c1-37(17-19-7-10-38(11-8-19)28(39)26-6-9-33-40-26)18-22-4-5-23-13-21(22)3-2-20-12-24(15-31-14-20)35-29-32-16-25(30)27(34-23)36-29;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h4-6,9,12-16,19H,2-3,7-8,10-11,17-18H2,1H3,(H2,32,34,35,36);;1H
• InChIKey: IQMJGPLJXXDKBI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 163.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.13
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (CID 158776105) is [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is CN(Cc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)CC1CCN(C(=O)c2ccno2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is IQMJGPLJXXDKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8O2.C4F6O2.C2HF3O/c1-37(17-19-7-10-38(11-8-19)28(39)26-6-9-33-40-26)18-22-4-5-23-13-21(22)3-2-20-12-24(15-31-14-20)35-29-32-16-25(30)27(34-23)36-29;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h4-6,9,12-16,19H,2-3,7-8,10-11,17-18H2,1H3,(H2,32,34,35,36);;1H.

What are the key properties of [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

[4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 851.13 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(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)methyl-methylamino]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158776105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).