tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride

C55H65Cl5N8O2 — CID 157427581

About tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride

tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride (PubChem CID 157427581) has the molecular formula C55H65Cl5N8O2 and a molecular weight of 1047.44 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride
• PubChem CID: 157427581
• Molecular Formula: C55H65Cl5N8O2
• Molecular Weight: 1047.44 g/mol
• Exact Mass: 1044.37
• IUPAC Name: tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride
• SMILES: Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21.Cl.Cl.Cl
• InChI: InChI=1S/C30H35ClN4O2.C25H27ClN4.3ClH/c1-20-32-13-17-34(20)14-11-22-18-23-19-24(31)7-8-25(23)27(28-26(22)6-5-12-33-28)21-9-15-35(16-10-21)29(36)37-30(2,3)4;1-17-28-12-14-30(17)13-8-19-15-20-16-21(26)4-5-22(20)24(18-6-10-27-11-7-18)25-23(19)3-2-9-29-25;;;/h5-8,12-13,17-19,21,27H,9-11,14-16H2,1-4H3;2-5,9,12,14-16,18,24,27H,6-8,10-11,13H2,1H3;3*1H
• InChIKey: YIZKBWOZQHMJON-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.44
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride?

The IUPAC name of tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride (CID 157427581) is tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride.

What is the SMILES notation for tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride?

The canonical SMILES for tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride is Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncccc21.Cl.Cl.Cl.

What is the InChIKey of tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride?

The InChIKey is YIZKBWOZQHMJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2.C25H27ClN4.3ClH/c1-20-32-13-17-34(20)14-11-22-18-23-19-24(31)7-8-25(23)27(28-26(22)6-5-12-33-28)21-9-15-35(16-10-21)29(36)37-30(2,3)4;1-17-28-12-14-30(17)13-8-19-15-20-16-21(26)4-5-22(20)24(18-6-10-27-11-7-18)25-23(19)3-2-9-29-25;;;/h5-8,12-13,17-19,21,27H,9-11,14-16H2,1-4H3;2-5,9,12,14-16,18,24,27H,6-8,10-11,13H2,1H3;3*1H.

What are the key properties of tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride?

tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride has a molecular weight of 1047.44 g/mol, XLogP of 13.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;13-chloro-9-[2-(2-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;trihydrochloride is sourced from PubChem (CID 157427581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).