1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C25H32BrN3O — CID 142002476

About 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 142002476) has the molecular formula C25H32BrN3O and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 142002476
• Molecular Formula: C25H32BrN3O
• Molecular Weight: 470.46 g/mol
• Exact Mass: 469.17
• IUPAC Name: 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: Cc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCN(C(=O)CC(C)(C)C)CC1
• InChI: InChI=1S/C25H32BrN3O/c1-17-5-8-21-18(13-17)6-7-19-14-20(26)16-27-23(19)24(21)29-11-9-28(10-12-29)22(30)15-25(2,3)4/h5,8,13-14,16,24H,6-7,9-12,15H2,1-4H3
• InChIKey: LGLNZRWPJZADEO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 142002476) is 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one is Cc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCN(C(=O)CC(C)(C)C)CC1.

What is the InChIKey of 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?

The InChIKey is LGLNZRWPJZADEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O/c1-17-5-8-21-18(13-17)6-7-19-14-20(26)16-27-23(19)24(21)29-11-9-28(10-12-29)22(30)15-25(2,3)4/h5,8,13-14,16,24H,6-7,9-12,15H2,1-4H3.

What are the key properties of 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?

1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 470.46 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 142002476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).