6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide

C27H34BrClN6O — CID 142002505

About 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide

6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide (PubChem CID 142002505) has the molecular formula C27H34BrClN6O and a molecular weight of 573.97 g/mol. Its IUPAC name is 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide.

Molecular Properties

• Compound Name: 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide
• PubChem CID: 142002505
• Molecular Formula: C27H34BrClN6O
• Molecular Weight: 573.97 g/mol
• Exact Mass: 572.17
• IUPAC Name: 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide
• SMILES: CC(C)(CCNC=O)n1ccnc1.Clc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCNCC1
• InChI: InChI=1S/C18H19BrClN3.C9H15N3O/c19-14-9-13-2-1-12-10-15(20)3-4-16(12)18(17(13)22-11-14)23-7-5-21-6-8-23;1-9(2,3-4-11-8-13)12-6-5-10-7-12/h3-4,9-11,18,21H,1-2,5-8H2;5-8H,3-4H2,1-2H3,(H,11,13)
• InChIKey: HYLSZVDDSYZDTC-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.97
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide?

The IUPAC name of 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide (CID 142002505) is 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide.

What is the SMILES notation for 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide?

The canonical SMILES for 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide is CC(C)(CCNC=O)n1ccnc1.Clc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCNCC1.

What is the InChIKey of 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide?

The InChIKey is HYLSZVDDSYZDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3.C9H15N3O/c19-14-9-13-2-1-12-10-15(20)3-4-16(12)18(17(13)22-11-14)23-7-5-21-6-8-23;1-9(2,3-4-11-8-13)12-6-5-10-7-12/h3-4,9-11,18,21H,1-2,5-8H2;5-8H,3-4H2,1-2H3,(H,11,13).

What are the key properties of 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide?

6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide has a molecular weight of 573.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;N-(3-imidazol-1-yl-3-methylbutyl)formamide is sourced from PubChem (CID 142002505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).