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

C26H30ClN5O2 — CID 10116672

IUPAC4-(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
SMILESO=C(OCCCCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H30ClN5O2/c27-21-8-9-23-20(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/h3-4,8-10,16-18,25H,1-2,5-7,11-15H2,(H,28,30)
InChIKeyKGISKVSRPYTFKW-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.42
Rot. Bonds6

About 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-(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 10116672) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 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 Name4-(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 CID10116672
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name4-(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
SMILESO=C(OCCCCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H30ClN5O2/c27-21-8-9-23-20(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/h3-4,8-10,16-18,25H,1-2,5-7,11-15H2,(H,28,30)
InChIKeyKGISKVSRPYTFKW-UHFFFAOYSA-N
XLogP4.42
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(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 10116672) is 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-(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-(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(OCCCCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 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 KGISKVSRPYTFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c27-21-8-9-23-20(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/h3-4,8-10,16-18,25H,1-2,5-7,11-15H2,(H,28,30).
What are the key properties of 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-(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 480.01 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 10116672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).