(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide

C33H40BrClN8O3 — CID 59884759

About (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide

(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide (PubChem CID 59884759) has the molecular formula C33H40BrClN8O3 and a molecular weight of 712.09 g/mol. Its IUPAC name is (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide
• PubChem CID: 59884759
• Molecular Formula: C33H40BrClN8O3
• Molecular Weight: 712.09 g/mol
• Exact Mass: 710.21
• IUPAC Name: (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide
• SMILES: Cc1cncn1CCNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCN(C(N)=O)CC1
• InChI: InChI=1S/C33H40BrClN8O3/c1-21-17-37-20-42(21)11-8-38-32(45)28-19-41(12-13-43(28)29(44)14-22-6-9-40(10-7-22)33(36)46)31-27-5-4-26(35)16-23(27)2-3-24-15-25(34)18-39-30(24)31/h4-5,15-18,20,22,28,31H,2-3,6-14,19H2,1H3,(H2,36,46)(H,38,45)/t28-,31?/m1/s1
• InChIKey: IKEVASDXUVQOSV-ZZTVPSNHSA-N
• XLogP: 3.70
• TPSA: 129.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.09
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide?

The IUPAC name of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide (CID 59884759) is (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide is Cc1cncn1CCNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCN(C(N)=O)CC1.

What is the InChIKey of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide?

The InChIKey is IKEVASDXUVQOSV-ZZTVPSNHSA-N. The full InChI is InChI=1S/C33H40BrClN8O3/c1-21-17-37-20-42(21)11-8-38-32(45)28-19-41(12-13-43(28)29(44)14-22-6-9-40(10-7-22)33(36)46)31-27-5-4-26(35)16-23(27)2-3-24-15-25(34)18-39-30(24)31/h4-5,15-18,20,22,28,31H,2-3,6-14,19H2,1H3,(H2,36,46)(H,38,45)/t28-,31?/m1/s1.

What are the key properties of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide?

(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide has a molecular weight of 712.09 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 59884759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).