cyclohexyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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 59677441

About cyclohexyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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 59677441) has the molecular formula C32H37ClN4O2 and a molecular weight of 545.13 g/mol. Its IUPAC name is cyclohexyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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: 59677441
• Molecular Formula: C32H37ClN4O2
• Molecular Weight: 545.13 g/mol
• Exact Mass: 544.26
• IUPAC Name: cyclohexyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• SMILES: Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC3CCCCC3)CC2)c2ncccc21
• InChI: InChI=1S/C32H37ClN4O2/c1-22-34-15-19-36(22)16-13-24-20-25-21-26(33)9-10-28(25)30(31-29(24)8-5-14-35-31)23-11-17-37(18-12-23)32(38)39-27-6-3-2-4-7-27/h5,8-10,14-15,19-21,23,27,30H,2-4,6-7,11-13,16-18H2,1H3
• InChIKey: ADVXVOIMXFHUCH-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.13
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 59677441) is cyclohexyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is Cc1nccn1CCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC3CCCCC3)CC2)c2ncccc21.

What is the InChIKey of cyclohexyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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 ADVXVOIMXFHUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O2/c1-22-34-15-19-36(22)16-13-24-20-25-21-26(33)9-10-28(25)30(31-29(24)8-5-14-35-31)23-11-17-37(18-12-23)32(38)39-27-6-3-2-4-7-27/h5,8-10,14-15,19-21,23,27,30H,2-4,6-7,11-13,16-18H2,1H3.

What are the key properties of cyclohexyl 4-[13-chloro-9-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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 7.50, 5 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-[2-(2-methylimidazol-1-yl)ethyl]-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 59677441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).