cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate

C38H45ClN8O3 — CID 59884842

About cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate

cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 59884842) has the molecular formula C38H45ClN8O3 and a molecular weight of 697.28 g/mol. Its IUPAC name is cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate
• PubChem CID: 59884842
• Molecular Formula: C38H45ClN8O3
• Molecular Weight: 697.28 g/mol
• Exact Mass: 696.33
• IUPAC Name: cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate
• SMILES: Cc1cn(CCCN(Cc2cnccn2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)cn1
• InChI: InChI=1S/C38H45ClN8O3/c1-27-23-44(26-43-27)17-6-18-46(24-31-22-40-15-16-41-31)37(48)34-25-45(19-20-47(34)38(49)50-32-8-3-2-4-9-32)36-33-13-12-30(39)21-29(33)11-10-28-7-5-14-42-35(28)36/h5,7,12-16,21-23,26,32,34,36H,2-4,6,8-11,17-20,24-25H2,1H3/t34-,36+/m1/s1
• InChIKey: GLWSYKKFMGSOTF-VHFKIGOXSA-N
• XLogP: 5.79
• TPSA: 109.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.28
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate?

The IUPAC name of cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate (CID 59884842) is cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate?

The canonical SMILES for cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate is Cc1cn(CCCN(Cc2cnccn2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)cn1.

What is the InChIKey of cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate?

The InChIKey is GLWSYKKFMGSOTF-VHFKIGOXSA-N. The full InChI is InChI=1S/C38H45ClN8O3/c1-27-23-44(26-43-27)17-6-18-46(24-31-22-40-15-16-41-31)37(48)34-25-45(19-20-47(34)38(49)50-32-8-3-2-4-9-32)36-33-13-12-30(39)21-29(33)11-10-28-7-5-14-42-35(28)36/h5,7,12-16,21-23,26,32,34,36H,2-4,6,8-11,17-20,24-25H2,1H3/t34-,36+/m1/s1.

What are the key properties of cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate?

cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 697.28 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[3-(4-methylimidazol-1-yl)propyl-(pyrazin-2-ylmethyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59884842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).