[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone

C28H33Br2ClN2O3 — CID 10122193

About [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone

[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone (PubChem CID 10122193) has the molecular formula C28H33Br2ClN2O3 and a molecular weight of 640.84 g/mol. Its IUPAC name is [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone.

Molecular Properties

• Compound Name: [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone
• PubChem CID: 10122193
• Molecular Formula: C28H33Br2ClN2O3
• Molecular Weight: 640.84 g/mol
• Exact Mass: 638.05
• IUPAC Name: [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone
• SMILES: COC1CC(OC)CC(C(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)C1
• InChI: InChI=1S/C28H33Br2ClN2O3/c1-35-22-11-19(12-23(14-22)36-2)28(34)33-7-5-16(6-8-33)26-25-17(10-21(31)13-24(25)30)3-4-18-9-20(29)15-32-27(18)26/h9-10,13,15-16,19,22-23,26H,3-8,11-12,14H2,1-2H3/t19?,22?,23?,26-/m1/s1
• InChIKey: XBHUPGVKWZEYRG-INAMPLRISA-N
• XLogP: 6.56
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.84
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone?

The IUPAC name of [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone (CID 10122193) is [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone.

What is the SMILES notation for [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone?

The canonical SMILES for [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone is COC1CC(OC)CC(C(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)C1.

What is the InChIKey of [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone?

The InChIKey is XBHUPGVKWZEYRG-INAMPLRISA-N. The full InChI is InChI=1S/C28H33Br2ClN2O3/c1-35-22-11-19(12-23(14-22)36-2)28(34)33-7-5-16(6-8-33)26-25-17(10-21(31)13-24(25)30)3-4-18-9-20(29)15-32-27(18)26/h9-10,13,15-16,19,22-23,26H,3-8,11-12,14H2,1-2H3/t19?,22?,23?,26-/m1/s1.

What are the key properties of [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone?

[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone has a molecular weight of 640.84 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone is sourced from PubChem (CID 10122193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).