13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C45H43Cl2N5 — CID 71315698

About 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 71315698) has the molecular formula C45H43Cl2N5 and a molecular weight of 732.83 g/mol. Its IUPAC name is 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

• Compound Name: 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• PubChem CID: 71315698
• Molecular Formula: C45H43Cl2N5
• Molecular Weight: 732.83 g/mol
• Exact Mass: 731.34
• IUPAC Name: 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• SMILES: [2H]C1([2H])CC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC([2H])([2H])N1Cc1cncc(CN2C([2H])([2H])CC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2([2H])[2H])c1
• InChI: InChI=1S/C45H43Cl2N5/c46-38-9-11-40-36(24-38)7-5-34-3-1-17-49-44(34)42(40)32-13-19-51(20-14-32)28-30-23-31(27-48-26-30)29-52-21-15-33(16-22-52)43-41-12-10-39(47)25-37(41)8-6-35-4-2-18-50-45(35)43/h1-4,9-12,17-18,23-27H,5-8,13-16,19-22,28-29H2/i19D2,20D2,21D2,22D2
• InChIKey: QMAUPLJMOVSLAU-HRSZNPPGSA-N
• XLogP: 9.57
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The IUPAC name of 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 71315698) is 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

What is the SMILES notation for 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The canonical SMILES for 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is [2H]C1([2H])CC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC([2H])([2H])N1Cc1cncc(CN2C([2H])([2H])CC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2([2H])[2H])c1.

What is the InChIKey of 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The InChIKey is QMAUPLJMOVSLAU-HRSZNPPGSA-N. The full InChI is InChI=1S/C45H43Cl2N5/c46-38-9-11-40-36(24-38)7-5-34-3-1-17-49-44(34)42(40)32-13-19-51(20-14-32)28-30-23-31(27-48-26-30)29-52-21-15-33(16-22-52)43-41-12-10-39(47)25-37(41)8-6-35-4-2-18-50-45(35)43/h1-4,9-12,17-18,23-27H,5-8,13-16,19-22,28-29H2/i19D2,20D2,21D2,22D2.

What are the key properties of 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 732.83 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 71315698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).