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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate

C36H45ClN6O3 — CID 10122260

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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 10122260) has the molecular formula C36H45ClN6O3 and a molecular weight of 645.25 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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate
• PubChem CID: 10122260
• Molecular Formula: C36H45ClN6O3
• Molecular Weight: 645.25 g/mol
• Exact Mass: 644.32
• 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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate
• SMILES: Cc1cn(CCN(CC2CC2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)cn1
• InChI: InChI=1S/C36H45ClN6O3/c1-25-21-40(24-39-25)16-17-42(22-26-9-10-26)35(44)32-23-41(18-19-43(32)36(45)46-30-7-3-2-4-8-30)34-31-14-13-29(37)20-28(31)12-11-27-6-5-15-38-33(27)34/h5-6,13-15,20-21,24,26,30,32,34H,2-4,7-12,16-19,22-23H2,1H3/t32-,34+/m1/s1
• InChIKey: POURYRQLBOIXFE-CWTKIQHKSA-N
• XLogP: 5.82
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.25
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate (CID 10122260) 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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate is Cc1cn(CCN(CC2CC2)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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate?

The InChIKey is POURYRQLBOIXFE-CWTKIQHKSA-N. The full InChI is InChI=1S/C36H45ClN6O3/c1-25-21-40(24-39-25)16-17-42(22-26-9-10-26)35(44)32-23-41(18-19-43(32)36(45)46-30-7-3-2-4-8-30)34-31-14-13-29(37)20-28(31)12-11-27-6-5-15-38-33(27)34/h5-6,13-15,20-21,24,26,30,32,34H,2-4,7-12,16-19,22-23H2,1H3/t32-,34+/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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 645.25 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-[cyclopropylmethyl-[2-(4-methylimidazol-1-yl)ethyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 10122260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).