5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one

C76H85Cl4F3N8O4 — CID 158131328

About 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one

5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one (PubChem CID 158131328) has the molecular formula C76H85Cl4F3N8O4 and a molecular weight of 1373.37 g/mol. Its IUPAC name is 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one.

Molecular Properties

• Compound Name: 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one
• PubChem CID: 158131328
• Molecular Formula: C76H85Cl4F3N8O4
• Molecular Weight: 1373.37 g/mol
• Exact Mass: 1370.54
• IUPAC Name: 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one
• SMILES: COc1ccc(-c2cn(CCCCC(=O)C3CCCCN3)c3ccc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)cc23)cc1.O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CCCCN1
• InChI: InChI=1S/C38H41Cl2F3N4O2.C38H44Cl2N4O2/c39-33-6-5-7-34(40)32(33)24-47-22-27-19-28(47)21-46(27)20-25-10-15-36-30(18-25)31(26-11-13-29(14-12-26)49-38(41,42)43)23-45(36)17-4-2-9-37(48)35-8-1-3-16-44-35;1-46-30-14-12-27(13-15-30)32-24-42(18-5-3-10-38(45)36-9-2-4-17-41-36)37-16-11-26(19-31(32)37)21-43-22-29-20-28(43)23-44(29)25-33-34(39)7-6-8-35(33)40/h5-7,10-15,18,23,27-28,35,44H,1-4,8-9,16-17,19-22,24H2;6-8,11-16,19,24,28-29,36,41H,2-5,9-10,17-18,20-23,25H2,1H3
• InChIKey: FSUPTUDUPAPIEJ-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 99.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.37
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The IUPAC name of 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one (CID 158131328) is 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one.

What is the SMILES notation for 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The canonical SMILES for 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one is COc1ccc(-c2cn(CCCCC(=O)C3CCCCN3)c3ccc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)cc23)cc1.O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CCCCN1.

What is the InChIKey of 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The InChIKey is FSUPTUDUPAPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2F3N4O2.C38H44Cl2N4O2/c39-33-6-5-7-34(40)32(33)24-47-22-27-19-28(47)21-46(27)20-25-10-15-36-30(18-25)31(26-11-13-29(14-12-26)49-38(41,42)43)23-45(36)17-4-2-9-37(48)35-8-1-3-16-44-35;1-46-30-14-12-27(13-15-30)32-24-42(18-5-3-10-38(45)36-9-2-4-17-41-36)37-16-11-26(19-31(32)37)21-43-22-29-20-28(43)23-44(29)25-33-34(39)7-6-8-35(33)40/h5-7,10-15,18,23,27-28,35,44H,1-4,8-9,16-17,19-22,24H2;6-8,11-16,19,24,28-29,36,41H,2-5,9-10,17-18,20-23,25H2,1H3.

What are the key properties of 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one?

5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one has a molecular weight of 1373.37 g/mol, XLogP of 16.82, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-methoxyphenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one;5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one is sourced from PubChem (CID 158131328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).