cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

C32H37ClN4O2 — CID 59927659

About cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 59927659) has the molecular formula C32H37ClN4O2 and a molecular weight of 545.13 g/mol. Its IUPAC name is cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• PubChem CID: 59927659
• Molecular Formula: C32H37ClN4O2
• Molecular Weight: 545.13 g/mol
• Exact Mass: 544.26
• IUPAC Name: cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• SMILES: O=C(OC1CCCCC1)N1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3)c3cccnc32)CC1
• InChI: InChI=1S/C32H37ClN4O2/c33-26-10-11-28-25(21-26)20-24(6-5-16-36-19-15-34-22-36)29-9-4-14-35-31(29)30(28)23-12-17-37(18-13-23)32(38)39-27-7-2-1-3-8-27/h4,9-11,14-15,19-23,27,30H,1-3,5-8,12-13,16-18H2
• InChIKey: LJGFZYIBNQPCCD-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.13
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The IUPAC name of cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 59927659) is cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The canonical SMILES for cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is O=C(OC1CCCCC1)N1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3)c3cccnc32)CC1.

What is the InChIKey of cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The InChIKey is LJGFZYIBNQPCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O2/c33-26-10-11-28-25(21-26)20-24(6-5-16-36-19-15-34-22-36)29-9-4-14-35-31(29)30(28)23-12-17-37(18-13-23)32(38)39-27-7-2-1-3-8-27/h4,9-11,14-15,19-23,27,30H,1-3,5-8,12-13,16-18H2.

What are the key properties of cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 545.13 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 4-[13-chloro-9-(3-imidazol-1-ylpropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59927659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).