tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate

C25H27BrClN3O3 — CID 72644587

About tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate

tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate (PubChem CID 72644587) has the molecular formula C25H27BrClN3O3 and a molecular weight of 532.87 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate
• PubChem CID: 72644587
• Molecular Formula: C25H27BrClN3O3
• Molecular Weight: 532.87 g/mol
• Exact Mass: 531.09
• IUPAC Name: tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(N)=O
• InChI: InChI=1S/C25H27BrClN3O3/c1-25(2,3)33-24(32)30-9-8-15(12-20(30)23(28)31)21-19-7-6-18(27)11-14(19)4-5-16-10-17(26)13-29-22(16)21/h6-7,10-11,13,20H,4-5,8-9,12H2,1-3H3,(H2,28,31)
• InChIKey: ROOMZWBNXFBZIR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 85.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.87
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate (CID 72644587) is tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1C(N)=O.

What is the InChIKey of tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate?

The InChIKey is ROOMZWBNXFBZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN3O3/c1-25(2,3)33-24(32)30-9-8-15(12-20(30)23(28)31)21-19-7-6-18(27)11-14(19)4-5-16-10-17(26)13-29-22(16)21/h6-7,10-11,13,20H,4-5,8-9,12H2,1-3H3,(H2,28,31).

What are the key properties of tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate?

tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate has a molecular weight of 532.87 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate is sourced from PubChem (CID 72644587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).