4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

C52H61Cl2N11O3 — CID 157200016

About 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (PubChem CID 157200016) has the molecular formula C52H61Cl2N11O3 and a molecular weight of 959.04 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• PubChem CID: 157200016
• Molecular Formula: C52H61Cl2N11O3
• Molecular Weight: 959.04 g/mol
• Exact Mass: 957.43
• IUPAC Name: 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• SMILES: O=C(NCCCCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.O=C(OCCCCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C26H31ClN6O.C26H30ClN5O2/c27-21-8-9-23-20(16-21)7-6-19-4-3-11-29-24(19)25(23)32-12-14-33(15-13-32)26(34)30-10-2-1-5-22-17-28-18-31-22;27-21-8-9-23-20(16-21)7-6-19-4-3-10-29-24(19)25(23)31-11-13-32(14-12-31)26(33)34-15-2-1-5-22-17-28-18-30-22/h3-4,8-9,11,16-18,25H,1-2,5-7,10,12-15H2,(H,28,31)(H,30,34);3-4,8-10,16-18,25H,1-2,5-7,11-15H2,(H,28,30)
• InChIKey: AQROSQYNFCTXPP-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 151.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.04
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (CID 157200016) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

What is the SMILES notation for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The canonical SMILES for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is O=C(NCCCCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.O=C(OCCCCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The InChIKey is AQROSQYNFCTXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O.C26H30ClN5O2/c27-21-8-9-23-20(16-21)7-6-19-4-3-11-29-24(19)25(23)32-12-14-33(15-13-32)26(34)30-10-2-1-5-22-17-28-18-31-22;27-21-8-9-23-20(16-21)7-6-19-4-3-10-29-24(19)25(23)31-11-13-32(14-12-31)26(33)34-15-2-1-5-22-17-28-18-30-22/h3-4,8-9,11,16-18,25H,1-2,5-7,10,12-15H2,(H,28,31)(H,30,34);3-4,8-10,16-18,25H,1-2,5-7,11-15H2,(H,28,30).

What are the key properties of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate has a molecular weight of 959.04 g/mol, XLogP of 8.42, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[4-(1H-imidazol-5-yl)butyl]piperazine-1-carboxamide;4-(1H-imidazol-5-yl)butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 157200016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).