4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride

C54H53Cl3N12O — CID 160844515

About 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride

4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride (PubChem CID 160844515) has the molecular formula C54H53Cl3N12O and a molecular weight of 992.46 g/mol. Its IUPAC name is 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride.

Molecular Properties

• Compound Name: 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride
• PubChem CID: 160844515
• Molecular Formula: C54H53Cl3N12O
• Molecular Weight: 992.46 g/mol
• Exact Mass: 990.35
• IUPAC Name: 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride
• SMILES: Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.Cc1nccn1CC1=Cc2cccnc2C(N2CCNCC2)c2ccc(Cl)cc21.Cl
• InChI: InChI=1S/C31H28ClN7O.C23H24ClN5.ClH/c1-21-34-11-12-39(21)20-24-17-23-3-2-10-35-29(23)30(27-9-6-25(32)18-28(24)27)37-13-15-38(16-14-37)31(40)36-26-7-4-22(19-33)5-8-26;1-16-26-9-12-29(16)15-18-13-17-3-2-6-27-22(17)23(28-10-7-25-8-11-28)20-5-4-19(24)14-21(18)20;/h2-12,17-18,30H,13-16,20H2,1H3,(H,36,40);2-6,9,12-14,23,25H,7-8,10-11,15H2,1H3;1H
• InChIKey: CWPLXBUGTVFVRM-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.46
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride?

The IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride (CID 160844515) is 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride.

What is the SMILES notation for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride?

The canonical SMILES for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride is Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.Cc1nccn1CC1=Cc2cccnc2C(N2CCNCC2)c2ccc(Cl)cc21.Cl.

What is the InChIKey of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride?

The InChIKey is CWPLXBUGTVFVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O.C23H24ClN5.ClH/c1-21-34-11-12-39(21)20-24-17-23-3-2-10-35-29(23)30(27-9-6-25(32)18-28(24)27)37-13-15-38(16-14-37)31(40)36-26-7-4-22(19-33)5-8-26;1-16-26-9-12-29(16)15-18-13-17-3-2-6-27-22(17)23(28-10-7-25-8-11-28)20-5-4-19(24)14-21(18)20;/h2-12,17-18,30H,13-16,20H2,1H3,(H,36,40);2-6,9,12-14,23,25H,7-8,10-11,15H2,1H3;1H.

What are the key properties of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride?

4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride has a molecular weight of 992.46 g/mol, XLogP of 9.82, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride is sourced from PubChem (CID 160844515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).