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

C40H48ClN7O2 — CID 10462340

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

(2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide (PubChem CID 10462340) has the molecular formula C40H48ClN7O2 and a molecular weight of 694.32 g/mol. Its IUPAC name is (2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide
• PubChem CID: 10462340
• Molecular Formula: C40H48ClN7O2
• Molecular Weight: 694.32 g/mol
• Exact Mass: 693.36
• IUPAC Name: (2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide
• SMILES: Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)NC2CCCCC2)cn1
• InChI: InChI=1S/C40H48ClN7O2/c1-29-25-45(28-43-29)20-9-21-47(26-30-10-4-2-5-11-30)39(49)36-27-46(22-23-48(36)40(50)44-34-13-6-3-7-14-34)38-35-18-17-33(41)24-32(35)16-15-31-12-8-19-42-37(31)38/h2,4-5,8,10-12,17-19,24-25,28,34,36,38H,3,6-7,9,13-16,20-23,26-27H2,1H3,(H,44,50)/t36-,38+/m1/s1
• InChIKey: BDYQRAYFKKXELB-ZUBDYPCQSA-N
• XLogP: 6.58
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.32
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide (CID 10462340) is (2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide.

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

The canonical SMILES for (2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide is Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)NC2CCCCC2)cn1.

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

The InChIKey is BDYQRAYFKKXELB-ZUBDYPCQSA-N. The full InChI is InChI=1S/C40H48ClN7O2/c1-29-25-45(28-43-29)20-9-21-47(26-30-10-4-2-5-11-30)39(49)36-27-46(22-23-48(36)40(50)44-34-13-6-3-7-14-34)38-35-18-17-33(41)24-32(35)16-15-31-12-8-19-42-37(31)38/h2,4-5,8,10-12,17-19,24-25,28,34,36,38H,3,6-7,9,13-16,20-23,26-27H2,1H3,(H,44,50)/t36-,38+/m1/s1.

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

(2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide has a molecular weight of 694.32 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-N-benzyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-1,2-dicarboxamide is sourced from PubChem (CID 10462340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).