4-(1-tritylimidazol-4-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

About 4-(1-tritylimidazol-4-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-(1-tritylimidazol-4-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 23551954) has the molecular formula C45H44ClN5O2 and a molecular weight of 722.33 g/mol. Its IUPAC name is 4-(1-tritylimidazol-4-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-(1-tritylimidazol-4-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	23551954
Molecular Formula	C45H44ClN5O2
Molecular Weight	722.33 g/mol
Exact Mass	721.32
IUPAC Name	4-(1-tritylimidazol-4-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(OCCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChI	InChI=1S/C45H44ClN5O2/c46-39-23-24-41-35(31-39)22-21-34-13-12-25-47-42(34)43(41)49-26-28-50(29-27-49)44(52)53-30-11-10-20-40-32-51(33-48-40)45(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38/h1-9,12-19,23-25,31-33,43H,10-11,20-22,26-30H2
InChIKey	OMVNHFLYHFESFC-UHFFFAOYSA-N
XLogP	8.74
TPSA	63.49 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.33
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(1-tritylimidazol-4-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-(1-tritylimidazol-4-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 23551954) is 4-(1-tritylimidazol-4-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-(1-tritylimidazol-4-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-(1-tritylimidazol-4-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(OCCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of 4-(1-tritylimidazol-4-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 OMVNHFLYHFESFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44ClN5O2/c46-39-23-24-41-35(31-39)22-21-34-13-12-25-47-42(34)43(41)49-26-28-50(29-27-49)44(52)53-30-11-10-20-40-32-51(33-48-40)45(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38/h1-9,12-19,23-25,31-33,43H,10-11,20-22,26-30H2.

What are the key properties of 4-(1-tritylimidazol-4-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-(1-tritylimidazol-4-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 722.33 g/mol, XLogP of 8.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-tritylimidazol-4-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 23551954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).