cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate

C36H45ClN6O3 — CID 10240247

About cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate

cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 10240247) has the molecular formula C36H45ClN6O3 and a molecular weight of 645.25 g/mol. Its IUPAC name is cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
• PubChem CID: 10240247
• Molecular Formula: C36H45ClN6O3
• Molecular Weight: 645.25 g/mol
• Exact Mass: 644.32
• IUPAC Name: cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
• SMILES: Cc1cn(C[C@H]2CCCN(C(=O)[C@H]3CN(C4c5ccccc5CCc5cc(Cl)cnc54)CCN3C(=O)OC3CCCCC3)C2)cn1
• InChI: InChI=1S/C36H45ClN6O3/c1-25-20-40(24-39-25)21-26-8-7-15-42(22-26)35(44)32-23-41(16-17-43(32)36(45)46-30-10-3-2-4-11-30)34-31-12-6-5-9-27(31)13-14-28-18-29(37)19-38-33(28)34/h5-6,9,12,18-20,24,26,30,32,34H,2-4,7-8,10-11,13-17,21-23H2,1H3/t26-,32-,34?/m1/s1
• InChIKey: LAVMXTXFIIQKRZ-RLVUOHHYSA-N
• XLogP: 5.82
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• 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-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate?

The IUPAC name of cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate (CID 10240247) is cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate is Cc1cn(C[C@H]2CCCN(C(=O)[C@H]3CN(C4c5ccccc5CCc5cc(Cl)cnc54)CCN3C(=O)OC3CCCCC3)C2)cn1.

What is the InChIKey of cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate?

The InChIKey is LAVMXTXFIIQKRZ-RLVUOHHYSA-N. The full InChI is InChI=1S/C36H45ClN6O3/c1-25-20-40(24-39-25)21-26-8-7-15-42(22-26)35(44)32-23-41(16-17-43(32)36(45)46-30-10-3-2-4-11-30)34-31-12-6-5-9-27(31)13-14-28-18-29(37)19-38-33(28)34/h5-6,9,12,18-20,24,26,30,32,34H,2-4,7-8,10-11,13-17,21-23H2,1H3/t26-,32-,34?/m1/s1.

What are the key properties of cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate?

cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 645.25 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-2-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 10240247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).