tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate

C24H26BrN3O2 — CID 123742059

About tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 123742059) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 123742059
• Molecular Formula: C24H26BrN3O2
• Molecular Weight: 468.40 g/mol
• Exact Mass: 467.12
• IUPAC Name: tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: C=C1C2CC(C3N=C(c4ccc5cc(Br)ccc5c4)CN3)N(C(=O)OC(C)(C)C)C12
• InChI: InChI=1S/C24H26BrN3O2/c1-13-18-11-20(28(21(13)18)23(29)30-24(2,3)4)22-26-12-19(27-22)16-6-5-15-10-17(25)8-7-14(15)9-16/h5-10,18,20-22,26H,1,11-12H2,2-4H3
• InChIKey: KYERAXXQCQKLDZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.40
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 123742059) is tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate is C=C1C2CC(C3N=C(c4ccc5cc(Br)ccc5c4)CN3)N(C(=O)OC(C)(C)C)C12.

What is the InChIKey of tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is KYERAXXQCQKLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O2/c1-13-18-11-20(28(21(13)18)23(29)30-24(2,3)4)22-26-12-19(27-22)16-6-5-15-10-17(25)8-7-14(15)9-16/h5-10,18,20-22,26H,1,11-12H2,2-4H3.

What are the key properties of tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 468.40 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 123742059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).