trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

C29H30BrN3O3 — CID 90450789

About trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 90450789) has the molecular formula C29H30BrN3O3 and a molecular weight of 548.48 g/mol. Its IUPAC name is trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 90450789
• Molecular Formula: C29H30BrN3O3
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.15
• IUPAC Name: trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](c2nc3ccc(OCc4ccc(C)cn4)cc3n2Cc2ccc(Br)cc2)C1(C)C
• InChI: InChI=1S/C29H30BrN3O3/c1-5-35-28(34)26-25(29(26,3)4)27-32-23-13-12-22(36-17-21-11-6-18(2)15-31-21)14-24(23)33(27)16-19-7-9-20(30)10-8-19/h6-15,25-26H,5,16-17H2,1-4H3/t25-,26-/m0/s1
• InChIKey: JTSBUNOXFOAEAB-UIOOFZCWSA-N
• XLogP: 6.43
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 90450789) is trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2nc3ccc(OCc4ccc(C)cn4)cc3n2Cc2ccc(Br)cc2)C1(C)C.

What is the InChIKey of trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is JTSBUNOXFOAEAB-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H30BrN3O3/c1-5-35-28(34)26-25(29(26,3)4)27-32-23-13-12-22(36-17-21-11-6-18(2)15-31-21)14-24(23)33(27)16-19-7-9-20(30)10-8-19/h6-15,25-26H,5,16-17H2,1-4H3/t25-,26-/m0/s1.

What are the key properties of trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 548.48 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,3R)-3-[1-[(4-bromophenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 90450789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).