13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane

C53H64Cl2N8 — CID 158616254

About 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane

13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane (PubChem CID 158616254) has the molecular formula C53H64Cl2N8 and a molecular weight of 884.06 g/mol. Its IUPAC name is 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane.

Molecular Properties

• Compound Name: 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane
• PubChem CID: 158616254
• Molecular Formula: C53H64Cl2N8
• Molecular Weight: 884.06 g/mol
• Exact Mass: 882.46
• IUPAC Name: 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane
• SMILES: C.C.Cc1cn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCC2=Cc3cccnc3C(C3CCNCC3)c3ccc(Cl)cc32)cn1
• InChI: InChI=1S/C26H29ClN4.C25H27ClN4.2CH4/c1-18-16-31(17-29-18)13-9-20-14-21-4-3-10-28-26(21)25(19-7-11-30(2)12-8-19)23-6-5-22(27)15-24(20)23;1-17-15-30(16-29-17)12-8-19-13-20-3-2-9-28-25(20)24(18-6-10-27-11-7-18)22-5-4-21(26)14-23(19)22;;/h3-6,10,14-17,19,25H,7-9,11-13H2,1-2H3;2-5,9,13-16,18,24,27H,6-8,10-12H2,1H3;2*1H4
• InChIKey: HXKSDPABYCDONK-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane?

The IUPAC name of 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane (CID 158616254) is 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane.

What is the SMILES notation for 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane?

The canonical SMILES for 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane is C.C.Cc1cn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCC2=Cc3cccnc3C(C3CCNCC3)c3ccc(Cl)cc32)cn1.

What is the InChIKey of 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane?

The InChIKey is HXKSDPABYCDONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4.C25H27ClN4.2CH4/c1-18-16-31(17-29-18)13-9-20-14-21-4-3-10-28-26(21)25(19-7-11-30(2)12-8-19)23-6-5-22(27)15-24(20)23;1-17-15-30(16-29-17)12-8-19-13-20-3-2-9-28-25(20)24(18-6-10-27-11-7-18)22-5-4-21(26)14-23(19)22;;/h3-6,10,14-17,19,25H,7-9,11-13H2,1-2H3;2-5,9,13-16,18,24,27H,6-8,10-12H2,1H3;2*1H4.

What are the key properties of 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane?

13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane has a molecular weight of 884.06 g/mol, XLogP of 12.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-10-[2-(4-methylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane is sourced from PubChem (CID 158616254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).