N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

C31H42BrN7O3 — CID 142002920

About N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (PubChem CID 142002920) has the molecular formula C31H42BrN7O3 and a molecular weight of 640.63 g/mol. Its IUPAC name is N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• PubChem CID: 142002920
• Molecular Formula: C31H42BrN7O3
• Molecular Weight: 640.63 g/mol
• Exact Mass: 639.25
• IUPAC Name: N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• SMILES: Cc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCN(C(=O)OC(C)(C)C)CC1.Nc1nccn1CCCNC=O
• InChI: InChI=1S/C24H30BrN3O2.C7H12N4O/c1-16-5-8-20-17(13-16)6-7-18-14-19(25)15-26-21(18)22(20)27-9-11-28(12-10-27)23(29)30-24(2,3)4;8-7-10-3-5-11(7)4-1-2-9-6-12/h5,8,13-15,22H,6-7,9-12H2,1-4H3;3,5-6H,1-2,4H2,(H2,8,10)(H,9,12)
• InChIKey: BODMPCXRFYABPW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The IUPAC name of N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (CID 142002920) is N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

What is the SMILES notation for N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The canonical SMILES for N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is Cc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCN(C(=O)OC(C)(C)C)CC1.Nc1nccn1CCCNC=O.

What is the InChIKey of N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The InChIKey is BODMPCXRFYABPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O2.C7H12N4O/c1-16-5-8-20-17(13-16)6-7-18-14-19(25)15-26-21(18)22(20)27-9-11-28(12-10-27)23(29)30-24(2,3)4;8-7-10-3-5-11(7)4-1-2-9-6-12/h5,8,13-15,22H,6-7,9-12H2,1-4H3;3,5-6H,1-2,4H2,(H2,8,10)(H,9,12).

What are the key properties of N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate has a molecular weight of 640.63 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-aminoimidazol-1-yl)propyl]formamide;tert-butyl 4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 142002920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).